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Really deep SCF energies DFT (with dscf)
Started by marilu98 |
6 Replies
14201 Views |
November 29, 2023, 06:23:41 PMby uwe |
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BSSE calculations
Started by juanjo |
3 Replies
14218 Views |
September 20, 2012, 03:46:10 PM by uwe |
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tm2molden in v.5.9
Started by Tobias_S |
3 Replies
14489 Views |
May 30, 2007, 09:29:22 PM by uwe |
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BSSE Problem with ECP's?
Started by pandaaka |
5 Replies
14706 Views |
May 10, 2010, 02:21:47 PM by uwe |
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Running COSMO in TURBOMOLE...
Started by willows9803 |
2 Replies
15373 Views |
January 28, 2008, 02:40:00 PM by willows9803 |
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5 Replies
15705 Views |
February 11, 2015, 11:36:37 PM by cediev87 |
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diffuse function for def2- basis set
Started by Marisa |
3 Replies
15886 Views |
January 11, 2009, 01:01:18 PM by christof.haettig |
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Frozen coordinates
Started by idet2 |
3 Replies
16026 Views |
November 19, 2007, 05:17:24 PM by idet2 |
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Ecp for Cu atom
Started by lsikk |
1 Replies
16097 Views |
March 22, 2007, 09:13:03 PM by antti_karttunen |
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Heavy elements and relativistic effects
Started by JakubV |
9 Replies
16732 Views |
April 20, 2023, 10:33:25 AM by uwe |
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Problem with AOMix
Started by mwoch |
7 Replies
16925 Views |
July 08, 2016, 11:24:08 AM by riteshruhela |
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2 Replies
17201 Views |
April 24, 2008, 04:57:05 PM by bademoor |
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SDD basis set
Started by genneth9 |
2 Replies
17482 Views |
March 20, 2013, 10:22:07 AM by Arnim |
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freeh - entropy
Started by foea |
6 Replies
17533 Views |
September 01, 2016, 03:12:37 PM by mpjohans |
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external basis
Started by segalemb |
3 Replies
17819 Views |
May 09, 2012, 12:44:32 PM by uwe |
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visualizing natural orbitals
Started by patrikrydberg |
3 Replies
17964 Views |
October 16, 2017, 11:54:48 AM by mansaribhu |
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8 Replies
18105 Views |
March 05, 2014, 11:02:47 AM by hannesb |
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5 Replies
18777 Views |
May 27, 2009, 11:51:14 AM by christof.haettig |
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mos file: AO basis function order and norm?
Started by Jonas |
4 Replies
19198 Views |
December 10, 2015, 04:02:45 PM by uwe |
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Some question about basis set
Started by manyu |
2 Replies
21098 Views |
April 23, 2007, 05:54:34 PM by uwe |
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