tag:blogger.com,1999:blog-6701417360427959244.post3080126424835425455..comments2024-03-27T07:18:00.323+01:00Comments on Molecular Modeling Basics: Computational chemistry exercisesJan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-6701417360427959244.post-62864975392996539282011-02-08T14:30:42.646+01:002011-02-08T14:30:42.646+01:00Sorry, but I haven't heard about anything like...Sorry, but I haven't heard about anything like that. My only other advice is to try the <a href="http://groups.google.com/group/gamess?hl=en" rel="nofollow">Google GAMESS list</a>Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-48983458776310356742011-02-08T14:16:29.227+01:002011-02-08T14:16:29.227+01:00Prof. Jan,
Thanks for your response. Yes, I'v...Prof. Jan,<br /><br />Thanks for your response. Yes, I've seen the Chemissian tool; but, you may need to pay for that GUI.<br /><br />I've found that the freeware GABEDIT can also plot the fukui-parameters of a given molecule. <br /><br />However, I was wondering if you guys as experts of the GAMESS code could have an analytic-tool that could help me to calculate the fukui-parameters for each atom in a given molecule. I guess, I'm searching for a piece of code that could help to calculate the fukui-fuction and not for GUI that can only plot the fukui functions. Something that can say the fukui-function for the C-atom is 2.54, for the H-atom is 0.78, etc (assuming that my molecule is composed of C and H atoms).<br /><br />I'll be glad to know if you have heard of something like this!<br /><br />Thanks,Anonymousnoreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-30472324794708449692011-02-08T13:18:47.275+01:002011-02-08T13:18:47.275+01:00Hi, Glad to hear you found the blog useful.
Googl...Hi, Glad to hear you found the blog useful.<br /><br />Googlin "GAMESS and Fukui function" lead to <a href="http://www.chemissian.com/screenshots" rel="nofollow">Chemissian</a> as a possibility.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-80810341607614366082011-02-07T20:16:49.466+01:002011-02-07T20:16:49.466+01:00Dear Prof. Jan,
I've used your blog to quick-...Dear Prof. Jan,<br /><br />I've used your blog to quick-learn how to use GAMESS. <br /><br />Now, I've a question, are you aware (or any of your followers) of any GAMESS-related tool that will allow me to obtain the "fukui function" of a given molecule?Anonymousnoreply@blogger.com