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发帖数: 10 | 1 【 以下文字转载自 Chemistry 讨论区,原文如下 】
发信人: tetsuhashi (lulu), 信区: Chemistry
标 题: What software can calculate the IR transition frequency of a molecule? Matlab? Chemoffice?HyperChem?
发信站: The unknown SPACE (Fri Jun 28 05:25:04 2002) WWW-POST
Could anybody recommand a software that can calculate the IR transition
frequency (IR spectrum) of a molecule and assign the frequencies to modes?
Esp. excited state IR abs. Matlab? Chemoffice? HyperChem? I learnt from
literature that Gaussian98 can. But where to g |
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