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Peptide geometry optimization
Started by dusan |
3 Replies
8826 Views |
September 30, 2015, 03:07:48 PMby christof.haettig |
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Basis set modification after 'blowup'
Started by luyj |
1 Replies
7702 Views |
September 30, 2015, 10:37:33 AM by christof.haettig |
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Parallelization of jobbsse
Started by mario8eren |
1 Replies
7753 Views |
September 30, 2015, 10:31:31 AM by christof.haettig |
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1 Replies
7415 Views |
September 25, 2015, 01:25:23 PM by christof.haettig |
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spin contrained UHF calculations.
Started by topherson |
2 Replies
10770 Views |
September 03, 2015, 12:20:05 PM by topherson |
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5 Replies
12464 Views |
February 11, 2015, 11:36:37 PM by cediev87 |
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0 Replies
6929 Views |
June 10, 2014, 10:48:40 PM by vspata0 |
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8 Replies
13997 Views |
March 05, 2014, 11:02:47 AM by hannesb |
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IRC calculations
Started by cml |
1 Replies
9359 Views |
January 16, 2014, 01:23:14 PM by Arnim |
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cartesian coordinates
Started by Jandir |
2 Replies
8316 Views |
November 25, 2013, 03:10:35 AM by Jandir |
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cbas for lanthanides
Started by ChristophM |
0 Replies
7174 Views |
November 19, 2013, 09:14:02 AM by ChristophM |
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freeh - differences in ZPE
Started by yasmeen |
4 Replies
9494 Views |
November 12, 2013, 11:32:57 AM by yasmeen |
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1 Replies
10088 Views |
May 31, 2013, 01:43:53 PM by Turboooo |
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SDD basis set
Started by genneth9 |
2 Replies
15123 Views |
March 20, 2013, 10:22:07 AM by Arnim |
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diffuse basis set
Started by Turboooo |
2 Replies
8579 Views |
March 15, 2013, 05:47:50 PM by Turboooo |
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BSSE calculations
Started by juanjo |
3 Replies
11641 Views |
September 20, 2012, 03:46:10 PM by uwe |
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CCSD for excited states in TM 6.4 ???
Started by evgeniy |
0 Replies
7521 Views |
September 05, 2012, 01:18:48 PM by evgeniy |
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Ordering of g orbitals
Started by sergio |
0 Replies
9190 Views |
May 22, 2012, 03:04:14 PM by sergio |
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external basis
Started by segalemb |
3 Replies
15142 Views |
May 09, 2012, 12:44:32 PM by uwe |
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