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RHF mos as UHF guess
Started by acapobia |
3 Replies
7041 Views |
December 09, 2013, 01:34:02 PMby Arnim |
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error in dscf with ghost atom (with basis)
Started by marand |
2 Replies
7172 Views |
November 08, 2012, 09:38:25 AM by marand |
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two component DFT calcaulation
Started by lihb734 |
1 Replies
7194 Views |
August 02, 2009, 01:09:26 PM by mpjohans |
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fermi and triplet occupation
Started by moere |
1 Replies
7234 Views |
October 25, 2010, 01:10:46 PM by Arnim |
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0 Replies
7241 Views |
March 17, 2008, 01:21:51 PM by slackenerny |
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dscf - problem with 6d basis set?
Started by kulhanek |
1 Replies
7297 Views |
August 21, 2009, 09:45:11 AM by uwe |
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1 Replies
7532 Views |
April 17, 2013, 01:49:54 PM by antti_karttunen |
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point charges and symmetry
Started by olehtone |
1 Replies
7543 Views |
May 19, 2010, 05:15:06 PM by uwe |
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1 Replies
7546 Views |
May 22, 2009, 10:30:59 AM by uwe |
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single point DFT covengercy problem
Started by gjgj |
1 Replies
7552 Views |
April 14, 2009, 01:31:30 PM by Arnim |
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Metal convergence problem
Started by sdTurb |
1 Replies
7561 Views |
November 02, 2010, 11:41:19 AM by uwe |
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3 Replies
7597 Views |
October 21, 2010, 12:01:41 PM by uwe |
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Energy decomposition analysis (EDA)
Started by sareeya |
1 Replies
7615 Views |
July 31, 2021, 05:26:27 PM by prasanta13 |
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Functionals
Started by 175116 |
1 Replies
7616 Views |
November 17, 2011, 03:57:42 PM by uwe |
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2 Replies
7635 Views |
July 20, 2010, 05:39:42 PM by christof.haettig |
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large RIDFT calculations
Started by sfomine |
2 Replies
7647 Views |
October 04, 2012, 11:04:41 PM by sfomine |
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$firstorder in TM 5.10
Started by l.goerigk |
1 Replies
7739 Views |
July 11, 2019, 02:14:26 PM by cneiss |
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Single Point calculation not converging
Started by krishnad |
2 Replies
7746 Views |
November 19, 2012, 06:05:59 AM by krishnad |
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Unrestricted DFT in H2 Dissociation
Started by Wook |
4 Replies
7924 Views |
March 27, 2017, 02:52:24 AM by Wook |
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4 Replies
7944 Views |
March 16, 2011, 03:12:21 PM by asaf |
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