Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
复制标题
DOI：
10.1021/acs.jctc.7b00174
复制
发表时间：
2017-07-11
影响因子：
5.5
通讯作者：
Sherrill CD
中科院分区：
文献类型：
--
作者：
Parrish RM;Burns LA;Smith DGA;Simmonett AC;DePrince AE 3rd;Hohenstein EG;Bozkaya U;Sokolov AY;Di Remigio R;Richard RM;Gonthier JF;James AM;McAlexander HR;Kumar A;Saitow M;Wang X;Pritchard BP;Verma P;Schaefer HF 3rd;Patkowski K;King RA;Valeev EF;Evangelista FA;Turney JM;Crawford TD;Sherrill CD
Psi4是一个从头开始的电子结构程序，提供了Hartree-Fock、密度泛函理论、组态相互作用和耦合簇理论等方法。1.1版本代表了一个重大更新，旨在自动化复杂的任务，例如使用完全基集外推或焦点方法进行几何优化。将顶级代码转换为Python模块意味着Psi4现在可以与其他Python工具一起用于复杂的工作流中。在库的帮助下，增加了几个新特性，这些库提供了对密度拟合、Cholesky分解和拉普拉斯分母等技术的方便访问。构建系统已经完全重写，以简化与量子化学独立的、可重用的软件组件的互操作性。最后，在代码库中增加了一系列新的理论方法和分析，包括功能群和开壳对称适应微扰理论（F-SAPT和O-SAPT），具有冻结自然轨道的密度拟合耦合簇[DF-FNO-CCSD(T)]，轨道优化微扰和耦合簇方法（例如OO-MP2和OO-CCSD），密度拟合多构型自洽场（DF-MCSCF），密度累积泛函理论（DCT），代数图构造[ADC(2)]激发态，几何优化器的改进，相对论修正的“X2C”方法，以及许多其他改进。
Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory (F-SAPT and O-SAPT), density-fitted coupled cluster with frozen natural orbitals [DF-FNO-CCSD(T)], orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-CCSD), density-fitted multiconfigurational self-consistent field (DF-MCSCF), density cumulant functional theory (DCT), algebraic-diagrammatic construction [ADC(2)] excited states, improvements to the geometry optimizer, and the “X2C” approach to relativistic corrections, among many other improvements.
登录
查看更多内容
影响因子：
4.4
作者：
Bozkaya, Ugur;Sherrill, C. David
通讯作者：
Sherrill, C. David
影响因子：
4.4
作者：
Bozkaya, Ugur;Sherrill, C. David
通讯作者：
Sherrill, C. David
影响因子：
4.4
作者：
Bozkaya, Ugur;Schaefer, Henry F., III
通讯作者：
Schaefer, Henry F., III
影响因子：
1.7
作者：
BOYS, SF;BERNARDI, F
通讯作者：
BERNARDI, F
影响因子：
2.2
作者：
Beebe, Nelson H. F.;Linderberg, Jan
通讯作者：
Linderberg, Jan