按照sob老师用ORCA计算旋转轨道矩阵元的帖子（http://sobereva.com/462）进行了计算，首先用高斯在cam-...
量子化学 (Quantum Chemistry) 今日Today: 0|主题Threads: 17101|排名Rank: 3 版主Moderator: sobereva 新手求助:如果你是量化新人,发贴请教问题时请选择这个分类。过于初级的问题不要单独发帖,请直接在置顶的“简单量化问题答疑专帖”当中跟帖提问以免拉低本论坛的帖子平均水准。关于新人入门方式建议阅读《谈谈学量子...
Installation method of ORCA quantum chemistry program 文/Sobereva@北京科音 First release 2018-Dec-21 Last update: 2023-Oct-19 0 前言 ORCA是一款对学术用户免费但不开源的量子化学程序,发展迅猛,流行程度越来越高,用户越来越多。虽然ORCA的安装很简单,都不需要编译源代码,但还是有不少量子化学初学者经常问...
ORCA是德国Max-Planck-Institut für Kohlenforschung的Frank Neese推出的免费计算化学程序,目前最新版本为4.2.1。官方网址是orcaforum.kofo.mpg.de/a 论用户量,Gaussian第一ORCA第二。这个软件虽然有些缺点,但是人家免费啊。而且在激发态SOC计算,大体系DFT加速等方面有自己的明显优势。 我们依然推荐新手通过Gaussian入门...
The ORCA is a free quantum chemistry program, it can be downloaded via https://orcaforum.kofo.mpg.de/app.php/portal. Although Multiwfn is a code aiming for wavefunction analysis, it also has a powerful module used to plot various kinds of spectra based on output file of Gaussian, ORCA, ...
Python script to prepare .info files for the glowfreq program from ORCA quantum chemistry calculations. Version 1.0.0 - October of 2018 The glowfreq program (reference below) was developed by the group of David Glowacki in the University of Bristol in order to carry out vibrational analysis ...
Frank Neese made the decision to write a quantum chemistry program in the summer of 1999 while finishing a postdoc at Stanford University. While thinking about a name for the program he wanted to write he decided against having yet another “whatever-Mol-something”. The name needed to be sh...
ORCA6: a next-generation software for real-world chemistry simulation Bernardo De Souza(20 minutes ...
各位大神 你们都怎么注册的orca的forum，我在注册时，网页上不显示confirmation code，然后我按照链接提示...
在ORCA中计算含金、碳、氮、氢原子的体系的SOCME，出现如下问题，怎么修改?ECP parameters for Au [...