0 前言 Molclus是免费灵活易用的团簇构型与分子构象搜索程序，如果不熟悉的话，请先看官网http://www.keinsci.com/research/molclus.html和《使用molclus程序做团簇构型搜索和分子构象搜索》（http://bbs.keinsci.com/thread-577-1-1.html）中的介绍。Molclus…
1 依次执行多个指令 比如要依次执行g09 < 1.gjf > 1.out、g09 < 2.gjf > 2.out、g09 < 3.gjf > 3.out，可以只输入一条命令，每条命令间用分号隔开： g09 < 1.gjf > 1.out;g09 < 2.gjf > 2.out;g09 < 3.gjf > 3.out 也可以写一个文本文件比如t.s…
1.准备编译环境 一定要安装gfortran，不然并行计算会报错。参考：https://orcaforum.kofo.mpg.de/viewtopic.php?f=9&t=7566 apt-get install build-essential gfortran 2.安装openmpi wget https://download.open-…
前段时间甲骨文云即 Oracle Cloud Infrastructure 推出了 Ampere A1 计算实例，使用的是由甲骨文投资的 Ampere 公司所研发的 Ampere Altra 处理器，本文将介绍如何在甲骨文 ARM 实例上编译安装计算化学软件包 GAMESS。 甲骨文新推出的 Ampere A1 计算实例使用了 Ampere Alt…
This is yet another part in my series of blogs about molecular modelling. This blog is going to be about predicting infrared spectrum of a molecule by calculation. Infrared (I…
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…