量子化学 (Quantum Chemistry) 今日Today: 11 |主题Threads: 16757|排名Rank: 1 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...
Installation method of ORCA quantum chemistry program 文/Sobereva@北京科音 First release 2018-Dec-21...
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...
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 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...
The field of computational chemistry has made an impressive impact on contemporary chemical research. In order to carry out computational studies on actual systems, sophisticated software is required in form of large-scale quantum chemical program packages. Given the enormous diversity and complexity of...
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...
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...
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 ...
ORCA Quantum Chemistry Software是一款强大的量子化学计算软件,它提供了丰富的功能和工具,可以帮助用户进行分子结构优化、电子结构和分子动力学模拟等任务。使用ORCA软件,用户可以方便地构建和优化分子模型,分析电子云分布,预测分子的光谱性质,以及研究化学反应过程。