Modified B function basis sets with generalized hyperbolic cosine functions
[Display omitted] •Efficiency of the hyperbolic cosine type B functions (BTOs-GHC) has been investigated.•The results are compared with the results of other exponential type orbitals.•The total and orbital energy values are significantly close to numerical results.•One of the most efficient basis fu...
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| Vydáno v: | Computational and theoretical chemistry Ročník 1127; s. 37 - 43 |
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| Médium: | Journal Article |
| Jazyk: | angličtina |
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Elsevier B.V
01.03.2018
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| ISSN: | 2210-271X |
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| Abstract | [Display omitted]
•Efficiency of the hyperbolic cosine type B functions (BTOs-GHC) has been investigated.•The results are compared with the results of other exponential type orbitals.•The total and orbital energy values are significantly close to numerical results.•One of the most efficient basis functions for electronic structure calculations.
Efficient exponential type basis sets constructed from new hyperbolic cosine type B functions have been used in self consistent field calculations for the ground states of the atoms from Helium to Argon and their ions. Different hyperbolic cosine type functions are incorporated into the B functions to increase the accuracy of atomic orbitals and correctly describe the electronic density of systems. The presented results for the minimal basis sets are shown that the quality of generalized hyperbolic cosine type B functions is one of the most appropriate basis sets of B functions, especially for increasing atomic number. A comparison with the standard B functions, hyperbolic cosine type B functions and the corresponding numerical Hartree-Fock values are given in tables. Our study shows that the modification of B functions can be an efficient way of increasing the accuracy of the atomic and molecular SCF calculations. These basis sets may also be used in the calculation of atomic properties such as cusp condition and density properties of atomic electrons. Some numerical results and comparisons are given to clarify the basis sets quality from the density point of view. An improved description of atomic orbitals based on the use of modified B functions will also play an important role in ion-atom collisions problems, semi-emprical and density functional methods. |
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| AbstractList | [Display omitted]
•Efficiency of the hyperbolic cosine type B functions (BTOs-GHC) has been investigated.•The results are compared with the results of other exponential type orbitals.•The total and orbital energy values are significantly close to numerical results.•One of the most efficient basis functions for electronic structure calculations.
Efficient exponential type basis sets constructed from new hyperbolic cosine type B functions have been used in self consistent field calculations for the ground states of the atoms from Helium to Argon and their ions. Different hyperbolic cosine type functions are incorporated into the B functions to increase the accuracy of atomic orbitals and correctly describe the electronic density of systems. The presented results for the minimal basis sets are shown that the quality of generalized hyperbolic cosine type B functions is one of the most appropriate basis sets of B functions, especially for increasing atomic number. A comparison with the standard B functions, hyperbolic cosine type B functions and the corresponding numerical Hartree-Fock values are given in tables. Our study shows that the modification of B functions can be an efficient way of increasing the accuracy of the atomic and molecular SCF calculations. These basis sets may also be used in the calculation of atomic properties such as cusp condition and density properties of atomic electrons. Some numerical results and comparisons are given to clarify the basis sets quality from the density point of view. An improved description of atomic orbitals based on the use of modified B functions will also play an important role in ion-atom collisions problems, semi-emprical and density functional methods. |
| Author | Erturk, M. Ozturk, E. |
| Author_xml | – sequence: 1 givenname: M. orcidid: 0000-0002-7039-1970 surname: Erturk fullname: Erturk, M. email: merturk@comu.edu.tr – sequence: 2 givenname: E. surname: Ozturk fullname: Ozturk, E. |
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| Cites_doi | 10.1016/S0166-1280(99)00099-8 10.1007/s00894-010-0777-6 10.1103/PhysRevE.90.063319 10.1016/j.cpc.2015.04.016 10.1002/qua.927 10.1021/cr00074a002 10.1103/PhysRevA.85.042511 10.1002/1097-461X(2001)81:1<16::AID-QUA5>3.0.CO;2-A 10.1002/(SICI)1097-461X(1999)73:4<333::AID-QUA2>3.0.CO;2-7 10.1063/1.444574 10.1016/S0166-1280(98)00154-7 10.1002/cpa.3160100201 10.1016/0166-1280(88)80028-9 10.1103/PhysRevE.89.053307 10.1016/j.chemphys.2008.10.047 10.1103/PhysRevA.86.052513 10.1103/PhysRevA.80.032520 10.1103/PhysRevE.92.043301 10.1002/qua.22014 10.1063/1.470488 10.1103/PhysRevA.33.3688 10.1002/qua.22128 10.1006/adnd.1999.0809 10.1063/1.526970 10.1088/0031-8949/77/04/045302 10.1006/adnd.1993.1003 10.1002/(SICI)1097-461X(2000)76:2<244::AID-QUA13>3.0.CO;2-T 10.1002/1097-461X(2000)79:2<91::AID-QUA4>3.0.CO;2-H 10.1103/PhysRevE.90.063318 10.1016/S0009-2614(99)00335-8 10.1002/(SICI)1097-461X(2000)78:3<146::AID-QUA2>3.0.CO;2-X 10.1103/PhysRevE.91.023303 10.1007/s10910-017-0764-6 10.1002/qua.560410303 10.1103/PhysRevA.18.1 10.1016/j.physleta.2006.04.082 10.1002/qua.948 10.1002/qua.560240102 10.1002/qua.21705 10.1002/qua.22213 10.1016/S0166-1280(97)00061-4 10.1088/0953-4075/31/8/014 10.1007/s10910-011-9914-4 10.1063/1.2939239 10.1006/jcph.2001.6925 |
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| Keywords | Exponential type orbital Hyperbolic cosine functions B functions Hartree-Fock-Roothaan method |
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| References | Hoggan (b0035) 2009; 109 Erturk (b0130) 2015; 194 Peter, Gill, Andrew, Gilbert (b0030) 2009; 356 Steinborn, Homeier, Ema, Lopez, Ramírez (b0180) 2000; 76 Vagranov, Gilbert, Duplaxes, Gill (b0025) 2008; 128 Ema, Garcia de la Vega, Miguel, Dotterweich, Meiβner, Steinborn (b0070) 1999; 72 Guseinov, Sahin (b0210) 2011; 17 Lesiuk, Moszynski (b0050) 2014; 90 Weniger (b0160) 1985; 26 Novosadov (b0095) 1983; 24 Guseinov, Mamedov (b0205) 2000; 78 P.E. Hoggan, Four-center Slater-type orbital molecular integrals without orbital translations, Int. J. Quantum Chem. 110 (2010) 98–103. Kutzelnigg (b0020) 1988; 181 V. Magnasco, A. Rapallo, M. Casanova, New translation method for STOs and its application to calculation of overlap integrals, Int. J. Quantum Chem. 73 (1999) 333–340. Pachucki (b0055) 2009; 80 Ren, Zhang (b0155) 2006; 357 Weniger (b0075) 2009; 109 Bağcı, Hoggan (b0115) 2014; 89 Fernández Rico, Fernández, Ema, López, Ramírez (b0185) 2001; 81 Pachucki (b0060) 2012; 85 Guseinov (b0200) 1997; 417 E.J. Weniger, Addition theorems as three-dimensional Taylor expansions. II. B Functions and other exponentially decaying functions, Int. J. Quant. Chem. 90 (2002) 92–104. Koga, Kuroki, Tada (b0145) 1999; 304 Weniger, Grotendorst, Steinborn (b0165) 1986; 33 Magnasco, Rapallo (b0195) 2000; 79 D. Pinchon, P.E. Hoggan, Gaussian approximation of exponential type orbitals based on B functions, Int. J. Quantum Chem. 109 (2009) 135–144. Agmon (b0010) 1982 Bağcı, Hoggan (b0120) 2015; 91 Koga (b0135) 1998; 451 Koga (b0140) 1998; 31 Bunge, Barrientos, Bunge (b0230) 1993; 53 Koga, Watanabe, Kanayama, Yasuda, Thakkar (b0225) 1995; 103 Weniger (b0085) 2012; 50 Lesiuk, Moszynski (b0040) 2012; 86 Guseinov (b0220) 2002; 90 Bağcı, Hoggan (b0125) 2015; 92 Safouhi (b0105) 2002; 176 Filter, Steinborn (b0065) 1978; 18 Weniger, Steinborn (b0110) 1983; 78 Steinborn, Homeier, Rico, Ema, Lopez, Ramirez (b0080) 1999; 490 Homeier, Steinborn (b0100) 1992; 41 Sahin, Ozdogan, Orbay (b0150) 2017; 55 Davidson, Feller (b0015) 1986; 86 Lesiuk, Moszynski (b0045) 2014; 90 Guseinov, Şahin, Aydın, Bağcı (b0215) 2008; 77 Kato (b0005) 1957; 10 Pachucki (10.1016/j.comptc.2018.02.003_b0055) 2009; 80 Lesiuk (10.1016/j.comptc.2018.02.003_b0050) 2014; 90 Bağcı (10.1016/j.comptc.2018.02.003_b0115) 2014; 89 Weniger (10.1016/j.comptc.2018.02.003_b0085) 2012; 50 Koga (10.1016/j.comptc.2018.02.003_b0145) 1999; 304 Koga (10.1016/j.comptc.2018.02.003_b0135) 1998; 451 Kutzelnigg (10.1016/j.comptc.2018.02.003_b0020) 1988; 181 Ren (10.1016/j.comptc.2018.02.003_b0155) 2006; 357 Kato (10.1016/j.comptc.2018.02.003_b0005) 1957; 10 Weniger (10.1016/j.comptc.2018.02.003_b0160) 1985; 26 Vagranov (10.1016/j.comptc.2018.02.003_b0025) 2008; 128 Bağcı (10.1016/j.comptc.2018.02.003_b0125) 2015; 92 Peter (10.1016/j.comptc.2018.02.003_b0030) 2009; 356 Novosadov (10.1016/j.comptc.2018.02.003_b0095) 1983; 24 Guseinov (10.1016/j.comptc.2018.02.003_b0200) 1997; 417 Weniger (10.1016/j.comptc.2018.02.003_b0165) 1986; 33 Ema (10.1016/j.comptc.2018.02.003_b0070) 1999; 72 Weniger (10.1016/j.comptc.2018.02.003_b0110) 1983; 78 10.1016/j.comptc.2018.02.003_b0175 10.1016/j.comptc.2018.02.003_b0170 Davidson (10.1016/j.comptc.2018.02.003_b0015) 1986; 86 Weniger (10.1016/j.comptc.2018.02.003_b0075) 2009; 109 Koga (10.1016/j.comptc.2018.02.003_b0225) 1995; 103 Steinborn (10.1016/j.comptc.2018.02.003_b0180) 2000; 76 Agmon (10.1016/j.comptc.2018.02.003_b0010) 1982 Lesiuk (10.1016/j.comptc.2018.02.003_b0045) 2014; 90 Safouhi (10.1016/j.comptc.2018.02.003_b0105) 2002; 176 10.1016/j.comptc.2018.02.003_b0090 10.1016/j.comptc.2018.02.003_b0190 Lesiuk (10.1016/j.comptc.2018.02.003_b0040) 2012; 86 Pachucki (10.1016/j.comptc.2018.02.003_b0060) 2012; 85 Erturk (10.1016/j.comptc.2018.02.003_b0130) 2015; 194 Koga (10.1016/j.comptc.2018.02.003_b0140) 1998; 31 Guseinov (10.1016/j.comptc.2018.02.003_b0215) 2008; 77 Steinborn (10.1016/j.comptc.2018.02.003_b0080) 1999; 490 Bağcı (10.1016/j.comptc.2018.02.003_b0120) 2015; 91 Guseinov (10.1016/j.comptc.2018.02.003_b0210) 2011; 17 Guseinov (10.1016/j.comptc.2018.02.003_b0205) 2000; 78 Sahin (10.1016/j.comptc.2018.02.003_b0150) 2017; 55 Filter (10.1016/j.comptc.2018.02.003_b0065) 1978; 18 Magnasco (10.1016/j.comptc.2018.02.003_b0195) 2000; 79 Bunge (10.1016/j.comptc.2018.02.003_b0230) 1993; 53 Guseinov (10.1016/j.comptc.2018.02.003_b0220) 2002; 90 Homeier (10.1016/j.comptc.2018.02.003_b0100) 1992; 41 Fernández Rico (10.1016/j.comptc.2018.02.003_b0185) 2001; 81 Hoggan (10.1016/j.comptc.2018.02.003_b0035) 2009; 109 |
| References_xml | – volume: 78 start-page: 146 year: 2000 end-page: 152 ident: b0205 article-title: On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method publication-title: Int. J. Quant. Chem. – volume: 176 start-page: 1 year: 2002 end-page: 19 ident: b0105 article-title: Efficient and rapid numerical evaluation of the two-electron, four-center coulomb integrals using nonlinear transformations and useful properties of sine and bessel functions publication-title: J. Comput. Phys. – reference: D. Pinchon, P.E. Hoggan, Gaussian approximation of exponential type orbitals based on B functions, Int. J. Quantum Chem. 109 (2009) 135–144. – volume: 86 start-page: 681 year: 1986 end-page: 696 ident: b0015 article-title: Basis set selection for molecular calculations publication-title: Chem. Rev. – volume: 41 start-page: 399 year: 1992 end-page: 411 ident: b0100 article-title: Improved quadrature methods for the Fourier transform of a two-center product of exponential-type basis functions publication-title: Int. J. Quant. Chem. – volume: 89 start-page: 053307 year: 2014 ident: b0115 article-title: Performance of numerical approximation on the calculation of overlap integrals with noninteger Slater-type orbitals publication-title: Phys. Rev. E. – year: 1982 ident: b0010 article-title: Lectures on Exponential Decay of Solutions of Second Order Elliptic Equations: Bound on Eigenfunctions of N-Body Schrodinger Operators – volume: 128 start-page: 201104 year: 2008 ident: b0025 article-title: Resolutions of the Coulomb operator publication-title: J. Chem. Phys. – volume: 109 start-page: 1706 year: 2009 end-page: 1716 ident: b0075 article-title: The strange history of B functions or how theoretical chemists and mathematicians do (not) interact publication-title: Int. J. Quant. Chem. – volume: 50 start-page: 17 year: 2012 end-page: 81 ident: b0085 article-title: On the mathematical nature of Guseinov’s rearranged one-range addition theorems for Slater-type functions publication-title: J. Math. Chem. – volume: 357 start-page: 438 year: 2006 end-page: 448 ident: b0155 article-title: New generalized hyperbolic functions and auto-Bäcklund transformation to find new exact solutions of the (2+1)-dimensional NNV equation Phys publication-title: Lett. A – volume: 85 start-page: 042511 year: 2012 ident: b0060 article-title: Born-Oppenheimer potential for HeH publication-title: Phys. Rev. A. – volume: 33 start-page: 3688 year: 1986 end-page: 3705 ident: b0165 article-title: Unified analytical treatment of overlap, two-center nuclear attraction, and Coulomb integrals of B functions via the Fourier-transform method publication-title: Phys. Rev. A – volume: 90 start-page: 063319 year: 2014 ident: b0050 article-title: Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. II. Neumann expansion of the exchange integrals publication-title: Phys. Rev. E. – volume: 10 start-page: 151 year: 1957 end-page: 177 ident: b0005 article-title: On the eigenfunctions of many-particle systems in quantum mechanics publication-title: Commun. Pure. Appl. Math. – volume: 18 start-page: 1 year: 1978 end-page: 11 ident: b0065 article-title: Extremely compact formulas for molecular two-center one-electron integrals and Coulomb integrals over Slater-type atomic orbitals publication-title: Phys. Rev. A. – volume: 417 start-page: 117 year: 1997 end-page: 121 ident: b0200 article-title: Evaluation of multielectron molecular integrals over Slater-type orbitals using binomial coefficients publication-title: J. Mol. Struct. (Theochem) – volume: 77 start-page: 045302 year: 2008 ident: b0215 article-title: Use of basis sets of Ψα-exponential type orbitals in calculation of electronic energies for one-electron diatomic molecules by single-zeta approximation publication-title: Phys. Scripta – volume: 80 start-page: 032520 year: 2009 ident: b0055 article-title: Two-center two-electron integrals with exponential functions publication-title: Phys. Rev. A. – volume: 356 start-page: 86 year: 2009 end-page: 90 ident: b0030 article-title: Resolutions of the Coulomb operator: II. The Laguerre generator publication-title: Chem. Phys. – volume: 90 start-page: 114 year: 2002 end-page: 118 ident: b0220 article-title: New complete orthonormal sets of exponential-type orbitals and their application to translation of Slater orbitals publication-title: Int. J. Quant. Chem. – volume: 79 start-page: 91 year: 2000 end-page: 100 ident: b0195 article-title: New translation method for STOs and its application to calculation of two-center two-electron integrals publication-title: Int. J. Quant. Chem. – volume: 90 start-page: 063318 year: 2014 ident: b0045 article-title: Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals publication-title: Phys. Rev. E. – volume: 76 start-page: 244 year: 2000 end-page: 251 ident: b0180 article-title: Molecular calculations with B functions publication-title: Int. J. Quantum Chem. – volume: 490 start-page: 201 year: 1999 end-page: 217 ident: b0080 article-title: An improved program for molecular calculations with B functions publication-title: J. Mol. Struct. (Theochem) – volume: 194 start-page: 59 year: 2015 end-page: 63 ident: b0130 article-title: Exponential type orbitals with generalized hyperbolic cosine functions for atomic systems publication-title: Comput. Phys. Commun. – reference: E.J. Weniger, Addition theorems as three-dimensional Taylor expansions. II. B Functions and other exponentially decaying functions, Int. J. Quant. Chem. 90 (2002) 92–104. – volume: 92 start-page: 043301 year: 2015 ident: b0125 article-title: Benchmark values for molecular three-center integrals arising in the Dirac equation publication-title: Phys. Rev. E. – volume: 103 start-page: 3000 year: 1995 end-page: 3005 ident: b0225 article-title: Improved Roothaan–Hartree–Fock wave functions for atoms and ions with N≤54 publication-title: J. Chem. Phys. – volume: 31 start-page: 1637 year: 1998 end-page: 1647 ident: b0140 article-title: Hyperbolic cosine functions applied to atomic Roothaan-Hartree-Fock wavefunctions: further improvements publication-title: J. Phys. B: At. Mol. Phys. – volume: 26 start-page: 276 year: 1985 end-page: 291 ident: b0160 article-title: Weakly convergent expansions of a plane wave and their use in Fourier integrals publication-title: J. Math. Phys. – reference: P.E. Hoggan, Four-center Slater-type orbital molecular integrals without orbital translations, Int. J. Quantum Chem. 110 (2010) 98–103. – reference: V. Magnasco, A. Rapallo, M. Casanova, New translation method for STOs and its application to calculation of overlap integrals, Int. J. Quantum Chem. 73 (1999) 333–340. – volume: 304 start-page: 445 year: 1999 end-page: 449 ident: b0145 article-title: Hyperbolic cosine functions applied to atomic calculations: singly-charged cations and anions publication-title: Chem. Phys. lett. – volume: 81 start-page: 16 year: 2001 end-page: 28 ident: b0185 article-title: Four-center integrals for Gaussian and exponential functions publication-title: Int. J. Quantum Chem. – volume: 53 start-page: 113 year: 1993 end-page: 162 ident: b0230 article-title: Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-Type orbital expansions and expectation values for Z = 2–54 publication-title: At. Data Nuclear Data Table. – volume: 78 start-page: 6121 year: 1983 end-page: 6132 ident: b0110 article-title: The Fourier transforms of some exponential-type basis functions and their relevance to multicenter problems publication-title: J. Chem. Phys. – volume: 55 start-page: 1849 year: 2017 end-page: 1856 ident: b0150 article-title: On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations publication-title: J. Math. Chem. – volume: 109 start-page: 2926 year: 2009 end-page: 2932 ident: b0035 article-title: General two-electron exponential type orbital integrals in polyatomics without orbital translations publication-title: Int. J. Quant. Chem. – volume: 91 start-page: 023303 year: 2015 ident: b0120 article-title: Benchmark values for molecular two-electron integrals arising from the Dirac equation publication-title: Phys. Rev. E. – volume: 86 start-page: 052513 year: 2012 ident: b0040 article-title: Analytical two-center integrals over Slater geminal functions publication-title: Phys. Rev. A. – volume: 24 start-page: 1 year: 1983 end-page: 18 ident: b0095 article-title: Hydrogen-like atomic orbitals: addition and expansion theorems, integrals publication-title: Int. J. Quant. Chem. – volume: 181 start-page: 33 year: 1988 end-page: 54 ident: b0020 article-title: Present and future trends in quantum chemical calculations publication-title: J. Mol. Struct. (Theochem) – volume: 451 start-page: 1 year: 1998 end-page: 10 ident: b0135 article-title: Hyperbolic cosine functions applied to atomic Roothaan±Hartree±Fock wave functions publication-title: J. Mol. Struct. (Theochem) – volume: 72 start-page: 57 year: 1999 end-page: 99 ident: b0070 article-title: Exponential-type basis functions: single- and double-zeta B function basis sets for the ground states of neutral atoms from Z = 2 to Z = 36 publication-title: At. Data Nucl. Data Tables. – volume: 17 start-page: 851 year: 2011 end-page: 856 ident: b0210 article-title: Evaluation of two-center coulomb and hybrid integrals over complete orthonormal sets of Ψα-ETO using auxiliary functions publication-title: J. Mol. Model. – volume: 490 start-page: 201 year: 1999 ident: 10.1016/j.comptc.2018.02.003_b0080 article-title: An improved program for molecular calculations with B functions publication-title: J. Mol. Struct. (Theochem) doi: 10.1016/S0166-1280(99)00099-8 – volume: 17 start-page: 851 year: 2011 ident: 10.1016/j.comptc.2018.02.003_b0210 article-title: Evaluation of two-center coulomb and hybrid integrals over complete orthonormal sets of Ψα-ETO using auxiliary functions publication-title: J. Mol. Model. doi: 10.1007/s00894-010-0777-6 – volume: 90 start-page: 063319 year: 2014 ident: 10.1016/j.comptc.2018.02.003_b0050 article-title: Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. II. Neumann expansion of the exchange integrals publication-title: Phys. Rev. E. doi: 10.1103/PhysRevE.90.063319 – volume: 194 start-page: 59 year: 2015 ident: 10.1016/j.comptc.2018.02.003_b0130 article-title: Exponential type orbitals with generalized hyperbolic cosine functions for atomic systems publication-title: Comput. Phys. Commun. doi: 10.1016/j.cpc.2015.04.016 – volume: 90 start-page: 114 year: 2002 ident: 10.1016/j.comptc.2018.02.003_b0220 article-title: New complete orthonormal sets of exponential-type orbitals and their application to translation of Slater orbitals publication-title: Int. J. Quant. Chem. doi: 10.1002/qua.927 – volume: 86 start-page: 681 year: 1986 ident: 10.1016/j.comptc.2018.02.003_b0015 article-title: Basis set selection for molecular calculations publication-title: Chem. Rev. doi: 10.1021/cr00074a002 – volume: 85 start-page: 042511 year: 2012 ident: 10.1016/j.comptc.2018.02.003_b0060 article-title: Born-Oppenheimer potential for HeH+ publication-title: Phys. Rev. A. doi: 10.1103/PhysRevA.85.042511 – volume: 81 start-page: 16 year: 2001 ident: 10.1016/j.comptc.2018.02.003_b0185 article-title: Four-center integrals for Gaussian and exponential functions publication-title: Int. J. Quantum Chem. doi: 10.1002/1097-461X(2001)81:1<16::AID-QUA5>3.0.CO;2-A – ident: 10.1016/j.comptc.2018.02.003_b0190 doi: 10.1002/(SICI)1097-461X(1999)73:4<333::AID-QUA2>3.0.CO;2-7 – volume: 78 start-page: 6121 year: 1983 ident: 10.1016/j.comptc.2018.02.003_b0110 article-title: The Fourier transforms of some exponential-type basis functions and their relevance to multicenter problems publication-title: J. Chem. Phys. doi: 10.1063/1.444574 – volume: 451 start-page: 1 year: 1998 ident: 10.1016/j.comptc.2018.02.003_b0135 article-title: Hyperbolic cosine functions applied to atomic Roothaan±Hartree±Fock wave functions publication-title: J. Mol. Struct. (Theochem) doi: 10.1016/S0166-1280(98)00154-7 – volume: 10 start-page: 151 year: 1957 ident: 10.1016/j.comptc.2018.02.003_b0005 article-title: On the eigenfunctions of many-particle systems in quantum mechanics publication-title: Commun. Pure. Appl. Math. doi: 10.1002/cpa.3160100201 – volume: 181 start-page: 33 year: 1988 ident: 10.1016/j.comptc.2018.02.003_b0020 article-title: Present and future trends in quantum chemical calculations publication-title: J. Mol. Struct. (Theochem) doi: 10.1016/0166-1280(88)80028-9 – volume: 89 start-page: 053307 year: 2014 ident: 10.1016/j.comptc.2018.02.003_b0115 article-title: Performance of numerical approximation on the calculation of overlap integrals with noninteger Slater-type orbitals publication-title: Phys. Rev. E. doi: 10.1103/PhysRevE.89.053307 – volume: 356 start-page: 86 year: 2009 ident: 10.1016/j.comptc.2018.02.003_b0030 article-title: Resolutions of the Coulomb operator: II. The Laguerre generator publication-title: Chem. Phys. doi: 10.1016/j.chemphys.2008.10.047 – volume: 86 start-page: 052513 year: 2012 ident: 10.1016/j.comptc.2018.02.003_b0040 article-title: Analytical two-center integrals over Slater geminal functions publication-title: Phys. Rev. A. doi: 10.1103/PhysRevA.86.052513 – volume: 80 start-page: 032520 year: 2009 ident: 10.1016/j.comptc.2018.02.003_b0055 article-title: Two-center two-electron integrals with exponential functions publication-title: Phys. Rev. A. doi: 10.1103/PhysRevA.80.032520 – volume: 92 start-page: 043301 year: 2015 ident: 10.1016/j.comptc.2018.02.003_b0125 article-title: Benchmark values for molecular three-center integrals arising in the Dirac equation publication-title: Phys. Rev. E. doi: 10.1103/PhysRevE.92.043301 – volume: 109 start-page: 1706 year: 2009 ident: 10.1016/j.comptc.2018.02.003_b0075 article-title: The strange history of B functions or how theoretical chemists and mathematicians do (not) interact publication-title: Int. J. Quant. Chem. doi: 10.1002/qua.22014 – volume: 103 start-page: 3000 year: 1995 ident: 10.1016/j.comptc.2018.02.003_b0225 article-title: Improved Roothaan–Hartree–Fock wave functions for atoms and ions with N≤54 publication-title: J. Chem. Phys. doi: 10.1063/1.470488 – volume: 33 start-page: 3688 year: 1986 ident: 10.1016/j.comptc.2018.02.003_b0165 article-title: Unified analytical treatment of overlap, two-center nuclear attraction, and Coulomb integrals of B functions via the Fourier-transform method publication-title: Phys. Rev. A doi: 10.1103/PhysRevA.33.3688 – volume: 109 start-page: 2926 year: 2009 ident: 10.1016/j.comptc.2018.02.003_b0035 article-title: General two-electron exponential type orbital integrals in polyatomics without orbital translations publication-title: Int. J. Quant. Chem. doi: 10.1002/qua.22128 – volume: 72 start-page: 57 year: 1999 ident: 10.1016/j.comptc.2018.02.003_b0070 article-title: Exponential-type basis functions: single- and double-zeta B function basis sets for the ground states of neutral atoms from Z = 2 to Z = 36 publication-title: At. Data Nucl. Data Tables. doi: 10.1006/adnd.1999.0809 – volume: 26 start-page: 276 year: 1985 ident: 10.1016/j.comptc.2018.02.003_b0160 article-title: Weakly convergent expansions of a plane wave and their use in Fourier integrals publication-title: J. Math. Phys. doi: 10.1063/1.526970 – volume: 77 start-page: 045302 year: 2008 ident: 10.1016/j.comptc.2018.02.003_b0215 article-title: Use of basis sets of Ψα-exponential type orbitals in calculation of electronic energies for one-electron diatomic molecules by single-zeta approximation publication-title: Phys. Scripta doi: 10.1088/0031-8949/77/04/045302 – volume: 53 start-page: 113 year: 1993 ident: 10.1016/j.comptc.2018.02.003_b0230 article-title: Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-Type orbital expansions and expectation values for Z = 2–54 publication-title: At. Data Nuclear Data Table. doi: 10.1006/adnd.1993.1003 – volume: 76 start-page: 244 year: 2000 ident: 10.1016/j.comptc.2018.02.003_b0180 article-title: Molecular calculations with B functions publication-title: Int. J. Quantum Chem. doi: 10.1002/(SICI)1097-461X(2000)76:2<244::AID-QUA13>3.0.CO;2-T – volume: 79 start-page: 91 year: 2000 ident: 10.1016/j.comptc.2018.02.003_b0195 article-title: New translation method for STOs and its application to calculation of two-center two-electron integrals publication-title: Int. J. Quant. Chem. doi: 10.1002/1097-461X(2000)79:2<91::AID-QUA4>3.0.CO;2-H – volume: 90 start-page: 063318 year: 2014 ident: 10.1016/j.comptc.2018.02.003_b0045 article-title: Reexamination of the calculation of two-center, two-electron integrals over Slater-type orbitals. I. Coulomb and hybrid integrals publication-title: Phys. Rev. E. doi: 10.1103/PhysRevE.90.063318 – volume: 304 start-page: 445 year: 1999 ident: 10.1016/j.comptc.2018.02.003_b0145 article-title: Hyperbolic cosine functions applied to atomic calculations: singly-charged cations and anions publication-title: Chem. Phys. lett. doi: 10.1016/S0009-2614(99)00335-8 – volume: 78 start-page: 146 year: 2000 ident: 10.1016/j.comptc.2018.02.003_b0205 article-title: On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals I. Single-center expansion method publication-title: Int. J. Quant. Chem. doi: 10.1002/(SICI)1097-461X(2000)78:3<146::AID-QUA2>3.0.CO;2-X – volume: 91 start-page: 023303 year: 2015 ident: 10.1016/j.comptc.2018.02.003_b0120 article-title: Benchmark values for molecular two-electron integrals arising from the Dirac equation publication-title: Phys. Rev. E. doi: 10.1103/PhysRevE.91.023303 – volume: 55 start-page: 1849 year: 2017 ident: 10.1016/j.comptc.2018.02.003_b0150 article-title: On the effectiveness of exponential type orbitals with hyperbolic cosine functions in atomic calculations publication-title: J. Math. Chem. doi: 10.1007/s10910-017-0764-6 – volume: 41 start-page: 399 year: 1992 ident: 10.1016/j.comptc.2018.02.003_b0100 article-title: Improved quadrature methods for the Fourier transform of a two-center product of exponential-type basis functions publication-title: Int. J. Quant. Chem. doi: 10.1002/qua.560410303 – volume: 18 start-page: 1 year: 1978 ident: 10.1016/j.comptc.2018.02.003_b0065 article-title: Extremely compact formulas for molecular two-center one-electron integrals and Coulomb integrals over Slater-type atomic orbitals publication-title: Phys. Rev. A. doi: 10.1103/PhysRevA.18.1 – volume: 357 start-page: 438 year: 2006 ident: 10.1016/j.comptc.2018.02.003_b0155 article-title: New generalized hyperbolic functions and auto-Bäcklund transformation to find new exact solutions of the (2+1)-dimensional NNV equation Phys publication-title: Lett. A doi: 10.1016/j.physleta.2006.04.082 – year: 1982 ident: 10.1016/j.comptc.2018.02.003_b0010 – ident: 10.1016/j.comptc.2018.02.003_b0090 doi: 10.1002/qua.948 – volume: 24 start-page: 1 year: 1983 ident: 10.1016/j.comptc.2018.02.003_b0095 article-title: Hydrogen-like atomic orbitals: addition and expansion theorems, integrals publication-title: Int. J. Quant. Chem. doi: 10.1002/qua.560240102 – ident: 10.1016/j.comptc.2018.02.003_b0170 doi: 10.1002/qua.21705 – ident: 10.1016/j.comptc.2018.02.003_b0175 doi: 10.1002/qua.22213 – volume: 417 start-page: 117 year: 1997 ident: 10.1016/j.comptc.2018.02.003_b0200 article-title: Evaluation of multielectron molecular integrals over Slater-type orbitals using binomial coefficients publication-title: J. Mol. Struct. (Theochem) doi: 10.1016/S0166-1280(97)00061-4 – volume: 31 start-page: 1637 year: 1998 ident: 10.1016/j.comptc.2018.02.003_b0140 article-title: Hyperbolic cosine functions applied to atomic Roothaan-Hartree-Fock wavefunctions: further improvements publication-title: J. Phys. B: At. Mol. Phys. doi: 10.1088/0953-4075/31/8/014 – volume: 50 start-page: 17 year: 2012 ident: 10.1016/j.comptc.2018.02.003_b0085 article-title: On the mathematical nature of Guseinov’s rearranged one-range addition theorems for Slater-type functions publication-title: J. Math. Chem. doi: 10.1007/s10910-011-9914-4 – volume: 128 start-page: 201104 year: 2008 ident: 10.1016/j.comptc.2018.02.003_b0025 article-title: Resolutions of the Coulomb operator publication-title: J. Chem. Phys. doi: 10.1063/1.2939239 – volume: 176 start-page: 1 year: 2002 ident: 10.1016/j.comptc.2018.02.003_b0105 article-title: Efficient and rapid numerical evaluation of the two-electron, four-center coulomb integrals using nonlinear transformations and useful properties of sine and bessel functions publication-title: J. Comput. Phys. doi: 10.1006/jcph.2001.6925 |
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•Efficiency of the hyperbolic cosine type B functions (BTOs-GHC) has been investigated.•The results are compared with the results of other... |
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| SubjectTerms | B functions Exponential type orbital Hartree-Fock-Roothaan method Hyperbolic cosine functions |
| Title | Modified B function basis sets with generalized hyperbolic cosine functions |
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