tag:blogger.com,1999:blog-6701417360427959244.post6726271562869628077..comments2024-03-27T07:18:00.323+01:00Comments on Molecular Modeling Basics: Nobel reactionsJan Jensenhttp://www.blogger.com/profile/08595894308946022740noreply@blogger.comBlogger7125tag:blogger.com,1999:blog-6701417360427959244.post-44910447523938951102010-11-12T07:46:32.552+01:002010-11-12T07:46:32.552+01:00I didn't make these models, so I don't hav...I didn't make these models, so I don't have the input files. I suggest you contact Nick Greeves. His contact information is on the front page of chemtube3d.com<br /><br />You can get the coordinates directly from the web page. Right-click on the Jmol window to get the menu. The coordinates are under About -> Collection of xx models -> View yy.xyzJan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-4452770057861248382010-11-11T18:50:52.092+01:002010-11-11T18:50:52.092+01:00Can you show input file for "Nobel" reac...Can you show input file for "Nobel" reacionUnknownhttps://www.blogger.com/profile/04634092345827341474noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-90214747537086644942010-10-16T16:57:45.801+02:002010-10-16T16:57:45.801+02:00Jan,
I figured out the problem. I had a phantom ...Jan,<br /><br />I figured out the problem. I had a phantom "space" after my $DATA input. Those space bar mistakes get you everytime :)NUChemnoreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-82378372576006285282010-10-13T13:57:34.851+02:002010-10-13T13:57:34.851+02:00I have never heard about this program, so I am afr...I have never heard about this program, so I am afraid I have no opinion to offer.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-51741056528513670942010-10-13T12:40:47.427+02:002010-10-13T12:40:47.427+02:00Hi, Jan! im postgraduate student from Russia (org...Hi, Jan! im postgraduate student from Russia (organic synthesis), and sometimes i use PRIRODA for explaination our results. I would like to hear your opinion about quantum programm priroda 06 (06, 08 etc.) by Dmitry Laikov. So, What do you think about it? there is some info http://wt.knc.ru/wiki/index.php/Priroda_Documentationpropellanehttps://www.blogger.com/profile/00708576380803026822noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-64342760689836787702010-10-13T08:01:13.341+02:002010-10-13T08:01:13.341+02:00Welcome back.
There is a problem reading the $da...Welcome back. <br /><br />There is a problem reading the $data group, but I need to see your input file to figure exactly what the problem is.Jan Jensenhttps://www.blogger.com/profile/08595894308946022740noreply@blogger.comtag:blogger.com,1999:blog-6701417360427959244.post-72407723971161741822010-10-12T23:41:34.301+02:002010-10-12T23:41:34.301+02:00Jan,
Long time no coment:) I have a question for...Jan,<br /><br />Long time no coment:) I have a question for you regarding an IRC of a simple Diels-Alder reaction. I computed the HESS for the TS and I'm in the process of running one direction if the IRC but keep getting this error message in the .log file...<br /><br />THE POINT GROUP OF THE MOLECULE IS C1 <br /> THE ORDER OF THE PRINCIPAL AXIS IS 0<br /> **** ERROR READING VARIABLE ZNUC CHECK COLUMN 3<br /><br />Can you give me any insite as to what I'm doing wrong? Thanks a million.<br /><br />NUChemNUChemnoreply@blogger.com