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Unrestricted DFT in H2 Dissociation
Started by Wook |
4 Replies
7862 Views |
March 27, 2017, 02:52:24 AMby Wook |
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Test ridft
Started by wojek |
3 Replies
7898 Views |
August 21, 2009, 09:48:01 AM by uwe |
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problem in ridft
Started by jitmukherjeechem |
2 Replies
7916 Views |
May 29, 2012, 11:38:00 PM by jitmukherjeechem |
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Double-Hybrid Density Functionals (DHDF)
Started by ok |
3 Replies
8061 Views |
June 08, 2009, 10:53:24 AM by Arnim |
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scforbitalshift
Started by keyari79 |
3 Replies
8081 Views |
January 16, 2009, 04:26:50 PM by christof.haettig |
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major difference between pbe and b3-lyp
Started by foea |
4 Replies
8095 Views |
November 14, 2011, 03:06:21 PM by foea |
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1 Replies
8163 Views |
May 06, 2008, 09:27:54 AM by cml |
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spin-orbit problem
Started by sazabi |
4 Replies
8197 Views |
August 28, 2013, 04:33:26 PM by Hauke |
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MOVED: rgf not found: Geometry optimization
Started by uwe |
0 Replies
8239 Views |
June 21, 2007, 09:24:31 PM by uwe |
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eiger function not working
Started by golden |
5 Replies
8246 Views |
February 07, 2012, 08:32:23 PM by antti_karttunen |
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Lineraly dependent basis set problem ?
Started by grog |
1 Replies
8273 Views |
April 29, 2008, 04:11:55 PM by uwe |
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converging Rydberg states in DFT
Started by vormar |
2 Replies
8323 Views |
September 20, 2012, 09:36:09 PM by vormar |
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1 Replies
8432 Views |
January 16, 2013, 07:20:32 PM by amavr78 |
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!! WARNING: HOMO-LUMO Gap is negativ !!
Started by martijn |
1 Replies
8445 Views |
January 28, 2009, 05:19:54 PM by uwe |
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HF problems with diffuse basis set
Started by mpjohans |
3 Replies
8450 Views |
July 30, 2021, 11:47:32 AM by prasanta13 |
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5 Replies
8589 Views |
January 15, 2010, 09:04:04 PM by uwe |
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Problem with BSSE calculation at DFT level
Started by dzd |
4 Replies
8658 Views |
April 17, 2013, 09:00:25 AM by uwe |
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3 Replies
8732 Views |
January 11, 2009, 12:54:25 PM by christof.haettig |
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3 Replies
9187 Views |
December 13, 2017, 11:07:36 AM by uwe |
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dscf: fatal error in redrep
Started by antti_karttunen |
1 Replies
9323 Views |
May 31, 2007, 11:04:35 AM by uwe |
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