A finite difference Hartree-Fock program for atoms and diatomic molecules
A finite difference Hartree-Fock program for atoms and diatomic molecules
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DOI：
10.1016/j.cpc.2012.09.033
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发表时间：
2013-03-01
影响因子：
6.3
通讯作者：
Kobus, Jacek
中科院分区：
文献类型：
--
作者：
Kobus, Jacek
本文介绍了二维原子和双原子分子有限差分Hartree-Fock程序的最新版本。这是1996年在该杂志上发表的程序的更新和扩展版本。它可以用来获得各种双原子分子及其离子的总能量和多极矩的参考值、Hartree-Fock极限值，以便校准现有的和开发新的基组，计算（超）极化率，（alpha（zz），beta（zzz），gamma（zzzz），A（z，zz），B-zz，B-zz）的有限场方法，使用LDA或B88交换泛函和LYP或VWN关联或自洽乘法常数方法进行DFT型计算，使用（光滑）库仑势和Krammers-Henneberger势进行单粒子计算，并考虑有限核模型。该程序易于安装和编译（tarball+configure-Fmake），可用于执行双精度或四精度算术计算。
The newest version of the two-dimensional finite difference Hartree-Fock program for atoms and diatomic molecules is presented. This is an updated and extended version of the program published in this journal in 1996. It can be used to obtain reference, Hartree-Fock limit values of total energies and multipole moments for a wide range of diatomic molecules and their ions in order to calibrate existing and develop new basis sets, calculate (hyper)polarizabilities (alpha(zz), beta(zzz), gamma(zzzz), A(z,zz), B-zz,B-zz) of atoms, homonuclear and heteronuclear diatomic molecules and their ions via the finite field method, perform DFT-type calculations using LDA or B88 exchange functionals and LYP or VWN correlations ones or the self-consistent multiplicative constant method, perform one-particle calculations with (smooth) Coulomb and Krammers-Henneberger potentials and take account of finite nucleus models. The program is easy to install and compile (tarball+configure-Fmake) and can be used to perform calculations within doubleor quadruple-precision arithmetic.