PSI (computational chemistry)
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and Density functional theory. The program can compute energies, optimize molecular geometries, and compute vibrational frequencies. The major part of the program is written in C++, while Python API is also available, which allows users to perform complex computations or automate tasks easily.
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PSI (computational chemistry)
Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing Psi, one can perform a calculation on a molecular system with various kinds of methods such as Hartree-Fock, Post-Hartree–Fock electron correlation methods, and Density functional theory. The program can compute energies, optimize molecular geometries, and compute vibrational frequencies. The major part of the program is written in C++, while Python API is also available, which allows users to perform complex computations or automate tasks easily.
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PSIとは、もともと (ジョージア大学)らの研究グループによ ...... ア大学)、 Rollin King らによって行われている。
@ja
PSI是一套从头算量子化学计算工具。最初由美国乔治亚大学的H ...... 4。为开源软件,使用C++编写,以GNU GPL v2发布。
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Psi is an ab initio computatio ...... ses such as Fedora and Ubuntu.
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latest release date
2019-02-28
latest release version
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1,003,267,251
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The Psi4 Project
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latest release date
2019-02-28
latest release version
Psi4 1.3
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Psi4
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PSIとは、もともと (ジョージア大学)らの研究グループによ ...... ア大学)、 Rollin King らによって行われている。
@ja
PSI是一套从头算量子化学计算工具。最初由美国乔治亚大学的H ...... 4。为开源软件,使用C++编写,以GNU GPL v2发布。
@zh
Psi is an ab initio computatio ...... ions or automate tasks easily.
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PSI (computational chemistry)
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PSI (ソフトウェア)
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PSI (计算化学)
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Psi4
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