PSI3: An open-source Ab Initio
 electronic structure package

T. Daniel Crawford; C. David Sherrill; Edward F. Valeev; Justin T. Fermann; Rollin A. King; Matthew L. Leininger; Shawn T. Brown; Curtis L. Janssen; Edward T. Seidl; Joseph P. Kenny; Wesley D. Allen

doi:10.1002/jcc.20573

PSI3: An open-source Ab Initio electronic structure package

Journal of Computational Chemistry ◽

10.1002/jcc.20573 ◽

2007 ◽

Vol 28 (9) ◽

pp. 1610-1616 ◽

Cited By ~ 220

Author(s):

T. Daniel Crawford ◽

C. David Sherrill ◽

Edward F. Valeev ◽

Justin T. Fermann ◽

Rollin A. King ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Open Source ◽

Ab Initio Electronic Structure

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Psi4: an open-source ab initio electronic structure program

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.93 ◽

2011 ◽

Vol 2 (4) ◽

pp. 556-565 ◽

Cited By ~ 499

Author(s):

Justin M. Turney ◽

Andrew C. Simmonett ◽

Robert M. Parrish ◽

Edward G. Hohenstein ◽

Francesco A. Evangelista ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Open Source ◽

Structure Program ◽

Ab Initio Electronic Structure

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Ab initio electronic structure of the progestogen norethisterone and its 5α-derivatives

The Journal of Steroid Biochemistry and Molecular Biology ◽

10.1016/s0960-0760(02)00191-7 ◽

2002 ◽

Vol 82 (4-5) ◽

pp. 385-391 ◽

Cited By ~ 8

Author(s):

Carlos Kubli-Garfias ◽

Ricardo Vázquez ◽

Austin J Cooney ◽

Fernando Larrea

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Ab Initio Electronic Structure

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Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo

Handbook of Materials Modeling ◽

10.1007/978-3-319-44677-6_47 ◽

2020 ◽

pp. 123-149

Author(s):

Shiwei Zhang

Keyword(s):

Monte Carlo ◽

Electronic Structure ◽

Ab Initio ◽

Quantum Monte Carlo ◽

Electronic Structure Calculations ◽

Auxiliary Field ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Grid Enabled High Level ab initio Electronic Structure Calculations for the N2+N2 Exchange Reaction

Computational Science and Its Applications – ICCSA 2012 - Lecture Notes in Computer Science ◽

10.1007/978-3-642-31125-3_29 ◽

2012 ◽

pp. 371-386 ◽

Cited By ~ 2

Author(s):

Marco Verdicchio ◽

Leonardo Pacifici ◽

Antonio Laganà

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Exchange Reaction ◽

Electronic Structure Calculations ◽

High Level ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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ab initio Electronic Structure Calculation of Atomic Displacement of Defects in Semiconductors Induced by Electronic Excitation

Springer Series in Solid-State Sciences - Relaxations of Excited States and Photo-Induced Structural Phase Transitions ◽

10.1007/978-3-642-60702-8_23 ◽

1997 ◽

pp. 220-228 ◽

Cited By ~ 1

Author(s):

H. Katayama-Yoshida ◽

N. Orita

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Excitation ◽

Atomic Displacement ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Defects In Semiconductors ◽

Ab Initio Electronic Structure

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2P241 Theoretical Study of DNA Repair Mechanism of Blue Light Photoreceptors by Ab initio Electronic Structure Calculation(18A. Photobiology: Vision & Photoreception,Poster)

Seibutsu Butsuri ◽

10.2142/biophys.53.s198_6 ◽

2013 ◽

Vol 53 (supplement1-2) ◽

pp. S198

Author(s):

Ryuma Sato ◽

Tsutomu Kawatsu ◽

Takahisa Yamato

Keyword(s):

Dna Repair ◽

Electronic Structure ◽

Ab Initio ◽

Blue Light ◽

Theoretical Study ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Repair Mechanism ◽

Ab Initio Electronic Structure

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Ab initio electronic structure of HCN− and HNC− dipole-bound anions and a description of electron loss upon tautomerization

The Journal of Chemical Physics ◽

10.1063/1.1358863 ◽

2001 ◽

Vol 114 (17) ◽

pp. 7443-7449 ◽

Cited By ~ 23

Author(s):

Piotr Skurski ◽

Maciej Gutowski ◽

Jack Simons

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electron Loss ◽

Ab Initio Electronic Structure

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Recent Progresses in Ab Initio Electronic Structure Calculation toward Understandings of Functional Mechanisms of Biological Macromolecular Systems

Panorama of Contemporary Quantum Mechanics - Concepts and Applications ◽

10.5772/intechopen.83545 ◽

2019 ◽

Author(s):

Jiyoung Kang ◽

Takuya Sumi ◽

Masaru Tateno

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Structure Calculation ◽

Electronic Structure Calculation ◽

Macromolecular Systems ◽

Functional Mechanisms ◽

Ab Initio Electronic Structure

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Conformational Characteristics of Poly(oxymethylene) Based upon ab Initio Electronic Structure Calculations

The Journal of Physical Chemistry ◽

10.1021/j100087a041 ◽

1994 ◽

Vol 98 (36) ◽

pp. 9078-9082 ◽

Cited By ~ 8

Author(s):

Grant D. Smith ◽

Richard L. Jaffe ◽

Do Y. Yoon

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Electronic Structure Calculations ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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Quantum simulations and ab initio electronic structure studies of (H2O)−2

The Journal of Chemical Physics ◽

10.1063/1.457248 ◽

1989 ◽

Vol 91 (12) ◽

pp. 7797-7808 ◽

Cited By ~ 49

Author(s):

R. N. Barnett ◽

Uzi Landman ◽

S. Dhar ◽

N. R. Kestner ◽

Joshua Jortner ◽

...

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Quantum Simulations ◽

Ab Initio Electronic Structure

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