PSI4: an open-source ab initio electronic structure program

被引：980

作者：

Turney, Justin M. ^{[2
]}

Simmonett, Andrew C. ^{[2
]}

Parrish, Robert M. ^{[3
,4
,5
]}

Hohenstein, Edward G. ^{[3
,4
,5
]}

Evangelista, Francesco A. ^{[6
]}

Fermann, Justin T. ^{[7
]}

Mintz, Benjamin J. ^{[8
]}

Burns, Lori A. ^{[3
,4
,5
]}

Wilke, Jeremiah J. ^{[2
]}

Abrams, Micah L. ^{[1
]}

Russ, Nicholas J. ^{[1
]}

Leininger, Matthew L. ^{[9
]}

Janssen, Curtis L. ^{[10
]}

Seidl, Edward T. ^{[9
]}

Allen, Wesley D. ^{[2
]}

Schaefer, Henry F. ^{[2
]}

King, Rollin A. ^{[11
]}

Valeev, Edward F. ^{[1
]}

Sherrill, C. David ^{[3
,4
,5
]}

Crawford, T. Daniel ^{[1
]}

机构：

[1] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA

[2] Univ Georgia, Ctr Computat Quantum Chem, Dept Chem, Athens, GA 30602 USA

[3] Georgia Inst Technol, Ctr Computat Mol Sci & Technol, Atlanta, GA 30332 USA

[4] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA

[5] Georgia Inst Technol, Sch Computat Sci & Engn, Atlanta, GA 30332 USA

[6] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-6500 Mainz, Germany

[7] Univ Massachusetts, Dept Chem, Amherst, MA 01003 USA

[8] Oak Ridge Natl Lab, Oak Ridge Leadership Comp Facil, Oak Ridge, TN USA

[9] Lawrence Livermore Natl Lab, Livermore, CA USA

[10] Sandia Natl Labs, Scalable Comp Res & Dev, Livermore, CA USA

[11] Bethel Univ, Dept Chem, St Paul, MN USA

来源：

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2012年 / 2卷 / 04期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORIES; COUPLED-CLUSTER THEORY; PERTURBATION-THEORY; EXCITED-STATES; COMPUTATION; GAUSSIAN-2; ENERGIES; TRIPLE; MODEL; LIMIT;

D O I：

10.1002/wcms.93

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The PSI4 program is a new approach to modern quantum chemistry, encompassing Hartree-Fock and density-functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high-efficiency computations of both standard and emerging electronic structure methods on conventional and high-performance parallel computer architectures. PSI4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program's capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, PSI4 is available through an open-source license to the entire scientific community. (C) 2011 John Wiley & Sons, Ltd.

引用

页码：556 / 565

页数：10

共 46 条

[1] AUTOMATIC HESSIANS BY REVERSE ACCUMULATION [J].

CHRISTIANSON, B .

IMA JOURNAL OF NUMERICAL ANALYSIS, 1992, 12 (02) :135-150

[2]

Cotton F. A., 1990, Chemical Applications of Group Theory

[3] Comparison of time-dependent density-functional theory and coupled cluster theory for the calculation of the optical rotations of chiral molecules [J].

Crawford, T. Daniel ;

Stephens, Philip J. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (06) :1339-1345

[4] The current state of ab initio calculations of optical rotation and electronic circular dichroism spectra [J].

Crawford, T. Daniel ;

Tam, Mary C. ;

Abrams, Micah L. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (48) :12057-12068

[5] PS13:: An open-source ab initio electronic structure package [J].

Crawford, T. Daniel ;

Sherrill, C. David ;

Valeev, Edward F. ;

Fermann, Justin T. ;

King, Rollin A. ;

Leininger, Matthew L. ;

Brown, Shawn T. ;

Janssen, Curtis L. ;

Seidl, Edward T. ;

Kenny, Joseph P. ;

Allen, Wesley D. .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (09) :1610-1616

[6] An introduction to coupled cluster theory for computational chemists [J].

Crawford, TD ;

Schaefer, HF .

REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 14, 2000, 14 :33-136

[7] Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions [J].

Crawford, TD ;

Lee, TJ ;

Handy, NC ;

Schaefer, HF .

JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (23) :9980-9984

[8] In pursuit of the ab initio limit for conformational energy prototypes [J].

Császár, AG ;

Allen, WD ;

Schaefer, HF .

JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (23) :9751-9764

[9] Assessment of Gaussian-3 and density functional theories for a larger experimental test set [J].

Curtiss, LA ;

Raghavachari, K ;

Redfern, PC ;

Pople, JA .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (17) :7374-7383

[10] Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation [J].

Curtiss, LA ;

Raghavachari, K ;

Redfern, PC ;

Pople, JA .

JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (03) :1063-1079

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