This is another part of my blog series on molecular modelling. I use GAMESS for the QM calculations, and Avogadro and wxMacMolPlt as the GUI. This post is going to be about ba…
This is another part of the series of blogs about molecular modelling, mainly about the actual usage of the software, rather than the detailed theory. The QM calculations are …
This is a part of the series of blogs on the basics of molecular modelling. The QM program GAMESS is used for the calculations. This post follows part 4, where the optimizatio…
This is part of an ongoing series of blogs giving a non-technical introduction to molecular modelling. This post is in a slightly different topic than the usual. In chemistry,…
Computational modelling has now become a routine procedure in all branches of chemistry. From modelling crystals to organic reaction mechanisms, it is being used to predict da…
This is the part 2 of the ongoing series of blogs, where I write about the how-to of the molecular modelling. These are focused mainly on its software side (GAMESS) instead of…
This is part of the ongoing series of blogs where I write about the how-to of the molecular modelling. This is mainly focused on the software side of it (GAMESS). Modelling tr…
0 前言 IRC是量子化学研究化学反应的重要概念，它是质权坐标下连接势能面相邻两个极小点的能量最低路径，描述了化学过程在不考虑热运动因素下最理想的结构变化轨迹，对于讨论微观化学过程至关重要，而且也是验证过渡态找没找对的最决定性的方法。《过渡态、反应路径的计算方法及相关问题》中有很多介绍和讨论，建议看看。 在Gaussian中计算IRC的问题是笔者在…
Gaussian 16 Официальный сайт: http://gaussian.com Официальная документация: http://gaussian.com/man/ http://gaussian.com/keywords/ Цитаты из Википедии: Gaussian (читается как …
GAMESS The General Atomic and Molecular Electronic Structure System (GAMESS) is a general ab initio quantum chemistry package. Официальный сайт разработчиков - http://www.msg.…