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PSI4 1.4: Open-source Software for High-Throughput Quantum Chemistry

Daniel G. A. Smith,Lori A. Burns,Andrew C. Simmonett,Robert M. Parrish,Matthew C. Schieber,Raimondas Galvelis,Peter Kraus,Holger Kruse,Roberto Di Remigio,Asem Alenaizan,Andrew M. James,Susi Lehtola,Jonathon P. Misiewicz,Maximilian Scheurer,Robert A. Shaw,Jeffrey B. Schriber,Yi Xie,Zachary L. Glick,Dominic A. Sirianni,Joseph Senan O'Brien,Jonathan M. Waldrop,Ashutosh Kumar,Edward G. Hohenstein,Benjamin P. Pritchard,Bernard R. Brooks,Henry F. Schaefer,Alexander Yu. Sokolov,Konrad Patkowski,A. Eugene DePrince,Ugur Bozkaya,Rollin A. King,Francesco A. Evangelista,Justin M. Turney,T. Daniel Crawford,C. David Sherrill

The Journal of chemical physics（2020）

引用 906|浏览207
关键词
Computational Chemistry,High-Throughput,Density-Functional Theory
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