科学计算手记

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.sh，里面写

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 2.安装openmpi 如果你的操作系统的shell是bash，就编辑用户目录下的.bashrc文件，比如用nano ~/.bashrc命令，将诸如以下两行加入到文件末尾 然后重

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 Altra 处理

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 (IR) sp

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 basis s

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 done

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 optimization of

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, visu

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 data,un

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 the