20 因为基组太大了。用这么大基组算频率几乎毫无必要，单考虑频率的准确度的话，def2-SVP足够了，即使...
35 图形界面还好，产生的xyz（或几何优化的.trj）用VMD看很方便，轨道用Multiwfn看很方便。建模就用...
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...
Computational chemistry modeling activities that took place as part of a course in physical chemistry are described. The main software tools used by the students were Avogadro and ORCA, which are freely available on the Internet for academic use. Avogadro is molecular visualization software, which ...
ORCA官方于2021年7月1日发布了5.0版本,前期从ORCA论坛上来看,有不少同行都非常期待。除了昨天的线上发布会,今天还会有一个线上的论坛,感兴趣的朋友可以去官方论坛查看相关帖子: https://orcaforum.kofo.mpg.de/index.php 虽然网络上其他地方已经有了ORCA 5.0的下载,ORCA本身也对学术用户免费,但官方还是希望用户能...
Synthesis and Reactivity in Inorganic and Metal-Organic Chemistrydoi:10.1080/00945718308059358RosenbergEdward
The presence of hydrothermal activity interacting with cold Antarctic marine waters has probably exerted a great impact on the chemistry of the Orca Seamount area, providing different types of substrates capable to support complex microbial communities. In this work, we further study the Orca Seamount...
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...
Institute of Photographic Chemistry; Academia Sinica; Beijing 100101; PRC\r\r\r\r\r\r\r\r\n;Institute of Photographic Chemistry; Academia Sinica; Beijing 100101; PRC樊美公Institute of Photographic Chemistry; Academia Sinica; Beijing 100101; PRC\r\r\r\r\r\r\r\r\n;Institute of Photographic...