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

doi:10.1063/5.0006002

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'BrienJonathan 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

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Forskningsoutput: Tidskriftsbidrag › Artikel › Vetenskaplig › Peer review

Originalspråk	engelska
Artikelnummer	184108
Tidskrift	Journal of Chemical Physics
Volym	152
Nummer	18
Antal sidor	21
ISSN	0021-9606
DOI	https://doi.org/10.1063/5.0006002
Status	Publicerad - 14 maj 2020
MoE-publikationstyp	A1 Tidskriftsartikel-refererad

Vetenskapsgrenar

116 Kemi

Åtkomst av dokument

10.1063/5.0006002

Psi4_1_4__Open-Source_Software_for_High-Throughput_Quantum_Chemistry_v1Slutlig publicerad version, 4,7 MBLicens: CC BY-NC-ND

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Smith, D. G. A., Burns, L. A., Simmonett, A. C., Parrish, R. M., Schieber, M. C., Galvelis, R., Kraus, P., Kruse, H., Di Remigio, R., Alenaizan, A., James, A. M., Lehtola, S., Misiewicz, J. P., Scheurer, M., Shaw, R. A., Schriber, J. B., Xie, Y., Glick, Z. L., Sirianni, D. A., ... Sherrill, C. D. (2020). PSI4 1.4: Open-source software for high-throughput quantum chemistry. Journal of Chemical Physics, 152(18), Artikel 184108. https://doi.org/10.1063/5.0006002

@article{c8096d988d4f4750808d858cc2f6492a,

title = "PSI4 1.4: Open-source software for high-throughput quantum chemistry",

keywords = "ADAPTED PERTURBATION-THEORY, DENSITY-FUNCTIONAL THEORY, FRAGMENT POTENTIAL METHOD, COUPLED-CLUSTER METHODS, ANALYTIC ENERGY GRADIENTS, FROZEN NATURAL ORBITALS, SINGLE-REFERENCE, CONFIGURATION-INTERACTION, EXCITATION-ENERGIES, EXCITED-STATES, 116 Chemical sciences",

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

year = "2020",

month = may,

day = "14",

doi = "10.1063/5.0006002",

language = "English",

volume = "152",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "AVS",

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Smith, DGA, Burns, LA, Simmonett, AC, Parrish, RM, Schieber, MC, Galvelis, R, Kraus, P, Kruse, H, Di Remigio, R, Alenaizan, A, James, AM, Lehtola, S, Misiewicz, JP, Scheurer, M, Shaw, RA, Schriber, JB, Xie, Y, Glick, ZL, Sirianni, DA, O'Brien, JS, Waldrop, JM, Kumar, A, Hohenstein, EG, Pritchard, BP, Brooks, BR, Schaefer, HF, Sokolov, AY, Patkowski, K, DePrince, AE, Bozkaya, U, King, RA, Evangelista, FA, Turney, JM, Crawford, TD & Sherrill, CD 2020, 'PSI4 1.4: Open-source software for high-throughput quantum chemistry', Journal of Chemical Physics, vol. 152, nr. 18, 184108. https://doi.org/10.1063/5.0006002

TY - JOUR

T1 - PSI4 1.4

T2 - Open-source software for high-throughput quantum chemistry

AU - Smith, Daniel G. A.

AU - Burns, Lori A.

AU - Simmonett, Andrew C.

AU - Parrish, Robert M.

AU - Schieber, Matthew C.

AU - Galvelis, Raimondas

AU - Kraus, Peter

AU - Kruse, Holger

AU - Di Remigio, Roberto

AU - Alenaizan, Asem

AU - James, Andrew M.

AU - Lehtola, Susi

AU - Misiewicz, Jonathon P.

AU - Scheurer, Maximilian

AU - Shaw, Robert A.

AU - Schriber, Jeffrey B.

AU - Xie, Yi

AU - Glick, Zachary L.

AU - Sirianni, Dominic A.

AU - O'Brien, Joseph Senan

AU - Waldrop, Jonathan M.

AU - Kumar, Ashutosh

AU - Hohenstein, Edward G.

AU - Pritchard, Benjamin P.

AU - Brooks, Bernard R.

AU - Schaefer, Henry F.

AU - Sokolov, Alexander Yu.

AU - Patkowski, Konrad

AU - DePrince, A. Eugene

AU - Bozkaya, Ugur

AU - King, Rollin A.

AU - Evangelista, Francesco A.

AU - Turney, Justin M.

AU - Crawford, T. Daniel

AU - Sherrill, C. David

PY - 2020/5/14

Y1 - 2020/5/14

KW - ADAPTED PERTURBATION-THEORY

KW - DENSITY-FUNCTIONAL THEORY

KW - FRAGMENT POTENTIAL METHOD

KW - COUPLED-CLUSTER METHODS

KW - ANALYTIC ENERGY GRADIENTS

KW - FROZEN NATURAL ORBITALS

KW - SINGLE-REFERENCE

KW - CONFIGURATION-INTERACTION

KW - EXCITATION-ENERGIES

KW - EXCITED-STATES

KW - 116 Chemical sciences

U2 - 10.1063/5.0006002

DO - 10.1063/5.0006002

M3 - Article

SN - 0021-9606

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 18

M1 - 184108

ER -