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finding saddle points with jobex -trans
Started by lsikk |
3 Replies
12349 Views |
May 01, 2007, 11:34:27 AMby antti_karttunen |
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faults in run with jobbsse
Started by Jandir |
5 Replies
8387 Views |
March 24, 2014, 02:46:01 PM by Jandir |
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4 Replies
15360 Views |
January 24, 2007, 02:32:39 AM by someseesee |
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1 Replies
7759 Views |
January 11, 2009, 12:58:30 PM by christof.haettig |
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Excited state optimization
Started by Beverly |
5 Replies
13106 Views |
July 24, 2010, 06:29:00 AM by jbaltrus |
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3 Replies
9599 Views |
October 06, 2016, 06:01:46 PM by christof.haettig |
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Error in gradient step
Started by marand |
4 Replies
12969 Views |
November 17, 2016, 05:31:26 PM by christof.haettig |
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ERROR in convgrep step
Started by martijn |
2 Replies
3743 Views |
November 23, 2021, 11:44:57 PM by martijn |
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Doubts with Molecular Orbitals
Started by inozerox |
3 Replies
6757 Views |
April 02, 2016, 02:54:53 PM by inozerox |
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doublet excited state optimization
Started by lyzhu |
0 Replies
7109 Views |
December 15, 2009, 04:50:42 PM by lyzhu |
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dipole moment from MD run
Started by sruta |
0 Replies
3267 Views |
February 14, 2022, 10:17:55 AM by sruta |
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1 Replies
4598 Views |
October 23, 2021, 11:53:50 AM by prasanta13 |
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DFT+D geometry optimization
Started by lyzhu |
5 Replies
11650 Views |
November 05, 2009, 08:36:33 PM by dlchen |
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counterpoise calculation with jobBSSE
Started by marcel |
6 Replies
16347 Views |
October 06, 2016, 05:44:48 PM by christof.haettig |
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could not find file <uffhessian0-0>
Started by purplekey |
2 Replies
7651 Views |
September 27, 2008, 05:03:38 AM by purplekey |
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2 Replies
7721 Views |
January 12, 2011, 02:36:04 PM by amavr78 |
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Constrained optimizations
Started by gojimeo |
0 Replies
7317 Views |
October 29, 2007, 08:44:54 PM by gojimeo |
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Constrained optimization
Started by sfomine |
0 Replies
5498 Views |
October 11, 2012, 05:37:19 AM by sfomine |
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checking number of negative eigenvalues
Started by gojimeo |
2 Replies
9407 Views |
February 28, 2008, 10:21:17 PM by gojimeo |
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CC2 optimizations and bond lengths
Started by wilhelm |
3 Replies
9932 Views |
November 18, 2010, 05:55:04 PM by christof.haettig |
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