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triplet excitations with dft and hf
Started by motago |
2 Replies
88884 Views |
February 27, 2009, 01:26:02 AMby motago |
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escf for open-shell
Started by cdicker2 |
2 Replies
80732 Views |
August 27, 2020, 01:18:33 AM by cdicker2 |
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Permanent dipole moment excited states
Started by dpleft |
2 Replies
60329 Views |
June 27, 2023, 06:49:43 PM by dpleft |
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Egrad
Started by Pandiselvi |
2 Replies
73314 Views |
March 24, 2023, 04:54:41 PM by Pingping |
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qsGW vs evGW convergence
Started by martijn |
2 Replies
84230 Views |
April 23, 2021, 10:45:55 AM by martijn |
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can escf run in parallel?
Started by golden |
1 Replies
60110 Views |
February 28, 2012, 07:47:33 AM by antti_karttunen |
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Egrad with TPSSH-functional
Started by fkreu |
1 Replies
68026 Views |
July 14, 2020, 05:44:52 PM by Arnim |
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1 Replies
46965 Views |
August 02, 2013, 03:48:13 PM by uwe |
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Strange excitations while using desy
Started by Kwiatkowski |
1 Replies
66458 Views |
October 01, 2015, 10:34:26 AM by christof.haettig |
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total dipole moment in egrad output
Started by tmartin |
1 Replies
48919 Views |
October 10, 2014, 11:25:12 AM by tmartin |
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1 Replies
68061 Views |
October 01, 2015, 10:54:00 AM by christof.haettig |
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1 Replies
53040 Views |
June 16, 2008, 01:12:51 PM by christof.haettig |
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problems with S1 optimization
Started by jc3 |
1 Replies
51646 Views |
October 23, 2008, 01:03:43 PM by Arnim |
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EGRAD and NBO
Started by jchackett |
1 Replies
71509 Views |
May 28, 2009, 10:16:07 AM by Arnim |
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TDDFT calculations using b3-lyp functional
Started by golden |
1 Replies
59104 Views |
September 15, 2012, 09:42:11 PM by Christof |
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1 Replies
51278 Views |
February 09, 2009, 09:30:32 AM by uwe |
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1 Replies
63168 Views |
February 26, 2007, 05:42:27 PM by dimi |
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1 Replies
72722 Views |
August 23, 2016, 03:03:00 AM by JakubV |
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uncoupled polarizabilities
Started by ccsdt |
1 Replies
73034 Views |
September 14, 2009, 09:24:46 AM by christof.haettig |
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1 Replies
59297 Views |
March 08, 2012, 02:23:14 PM by antti_karttunen |
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