Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear, understandable Python computer code for new quantum chemical methods, while maintaining a r...

Full description

Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 14; no. 7; p. 3504
Main Authors:	Smith, Daniel G A, Burns, Lori A, Sirianni, Dominic A, Nascimento, Daniel R, Kumar, Ashutosh, James, Andrew M, Schriber, Jeffrey B, Zhang, Tianyuan, Zhang, Boyi, Abbott, Adam S, Berquist, Eric J, Lechner, Marvin H, Cunha, Leonardo A, Heide, Alexander G, Waldrop, Jonathan M, Takeshita, Tyler Y, Alenaizan, Asem, Neuhauser, Daniel, King, Rollin A, Simmonett, Andrew C, Turney, Justin M, Schaefer, Henry F, Evangelista, Francesco A, DePrince, A Eugene, Crawford, T Daniel, Patkowski, Konrad, Sherrill, C David
Format:	Journal Article
Language:	English
Published:	United States 10.07.2018
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
Tags:	Add Tag No Tags, Be the first to tag this record!