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...
Installation method of ORCA quantum chemistry program 文/Sobereva@北京科音 First release 2018-Dec-21...
Installation method of ORCA quantum chemistry program 文/Sobereva@北京科音 First release 2018-Dec-21...
The ORCA program systemtitanate nanotubesradionuclide Eu(IIIextended X-ray absorption fine structure (EXAFS) spectroscopyhumic acidfulvic acidORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body ...
Frank Neesemade 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 shor...
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...
ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibili...
Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and features (1) highly improved performance, (2) increased numerical robustness, (3) a host of new functionality, and (4) greatly impr...
BTW 3: There is a video tutorial illustrating how to use ORCA quantum chemistry program in combination with Multiwfn, OfakeG and GaussView to realize very common calculation tasks and analyses for a simple organic molecule methanol, taking a look at it is suggested: https://youtu.be/tiTmT...
Installation method of ORCA quantum chemistry program 文/Sobereva@北京科音 First release 2018-Dec-21...