计算化学公社

标题: Which gaussian version is suitable for old system [打印本页]

作者
Author: moiumuio 时间: 2024-3-7 12:16
标题: Which gaussian version is suitable for old system
I am going to install gaussian on new system in my lab, however, it's an old system with dual cpu of 2450v2 and it's very slow. So I have a question that does G16 A03 version require much more computational effort than g09 E01 or just a little?Thanks in advance

作者
Author: sobereva 时间: 2024-3-7 12:27
The default setting of G16 is more expensive than G09, mostly because by default the former uses int=ultrafine while the latter uses int=fine. If you add int=fine or g09defaults keyword in G16, the computational cost will be basically the same.

作者
Author: moiumuio 时间: 2024-3-7 14:47

sobereva 发表于 2024-3-7 12:27
The default setting of G16 more expensive than G09, mostly because by default the former uses int=ul ...

Thank you for your answer prof.. Further question, when I use g09defaults keyword in g16, should I mention that I use g16 or g09.

作者
Author: cokie 时间: 2024-3-7 15:14

moiumuio 发表于 2024-3-7 14:47
Thank you for your answer prof.. Further question, when I use g09defaults keyword in g16, should I ...

G16, and state that you used g09defaults keyword in tasks.

作者
Author: moiumuio 时间: 2024-3-7 16:26

cokie 发表于 2024-3-7 15:14
G16, and state that you used g09defaults keyword in tasks.

thank you for your answer

欢迎光临计算化学公社 (http://bbs.keinsci.com/)