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Single Point calculation not converging
Started by krishnad |
2 Replies
7776 Views |
November 19, 2012, 06:05:59 AMby krishnad |
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$firstorder in TM 5.10
Started by l.goerigk |
1 Replies
7751 Views |
July 11, 2019, 02:14:26 PM by cneiss |
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large RIDFT calculations
Started by sfomine |
2 Replies
7679 Views |
October 04, 2012, 11:04:41 PM by sfomine |
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2 Replies
7665 Views |
July 20, 2010, 05:39:42 PM by christof.haettig |
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Energy decomposition analysis (EDA)
Started by sareeya |
1 Replies
7652 Views |
July 31, 2021, 05:26:27 PM by prasanta13 |
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Functionals
Started by 175116 |
1 Replies
7647 Views |
November 17, 2011, 03:57:42 PM by uwe |
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3 Replies
7627 Views |
October 21, 2010, 12:01:41 PM by uwe |
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Metal convergence problem
Started by sdTurb |
1 Replies
7591 Views |
November 02, 2010, 11:41:19 AM by uwe |
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single point DFT covengercy problem
Started by gjgj |
1 Replies
7582 Views |
April 14, 2009, 01:31:30 PM by Arnim |
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1 Replies
7575 Views |
May 22, 2009, 10:30:59 AM by uwe |
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point charges and symmetry
Started by olehtone |
1 Replies
7571 Views |
May 19, 2010, 05:15:06 PM by uwe |
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1 Replies
7561 Views |
April 17, 2013, 01:49:54 PM by antti_karttunen |
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dscf - problem with 6d basis set?
Started by kulhanek |
1 Replies
7329 Views |
August 21, 2009, 09:45:11 AM by uwe |
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0 Replies
7272 Views |
March 17, 2008, 01:21:51 PM by slackenerny |
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fermi and triplet occupation
Started by moere |
1 Replies
7263 Views |
October 25, 2010, 01:10:46 PM by Arnim |
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two component DFT calcaulation
Started by lihb734 |
1 Replies
7225 Views |
August 02, 2009, 01:09:26 PM by mpjohans |
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error in dscf with ghost atom (with basis)
Started by marand |
2 Replies
7203 Views |
November 08, 2012, 09:38:25 AM by marand |
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RHF mos as UHF guess
Started by acapobia |
3 Replies
7060 Views |
December 09, 2013, 01:34:02 PM by Arnim |
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gradient accuracy - general question
Started by asaf |
2 Replies
7006 Views |
January 20, 2011, 02:38:08 PM by christof.haettig |
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1 Replies
6974 Views |
January 27, 2014, 03:42:09 PM by uwe |
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