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D3 Dispersion corrections to gradients
Started by 175116 |
3 Replies
13229 Views |
October 19, 2011, 03:08:49 PMby uwe |
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tm2molden in v.5.9
Started by Tobias_S |
3 Replies
13777 Views |
May 30, 2007, 09:29:22 PM by uwe |
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How to calculate dG
Started by sonic |
3 Replies
25499 Views |
February 18, 2009, 02:43:18 PM by FKoehler |
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visualizing natural orbitals
Started by patrikrydberg |
3 Replies
17170 Views |
October 16, 2017, 11:54:48 AM by mansaribhu |
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Frozen coordinates
Started by idet2 |
3 Replies
15272 Views |
November 19, 2007, 05:17:24 PM by idet2 |
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3 Replies
10546 Views |
May 01, 2023, 07:39:51 PM by uwe |
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external basis
Started by segalemb |
3 Replies
17031 Views |
May 09, 2012, 12:44:32 PM by uwe |
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BSSE calculations
Started by juanjo |
3 Replies
13452 Views |
September 20, 2012, 03:46:10 PM by uwe |
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joining coord files
Started by ym21d@fsu.edu |
3 Replies
12026 Views |
June 04, 2024, 09:32:02 PM by antti_karttunen |
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freeh - differences in ZPE
Started by yasmeen |
4 Replies
11514 Views |
November 12, 2013, 11:32:57 AM by yasmeen |
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mos file: AO basis function order and norm?
Started by Jonas |
4 Replies
18325 Views |
December 10, 2015, 04:02:45 PM by uwe |
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Freeh - linear molecules
Started by Ian K |
4 Replies
12793 Views |
October 26, 2010, 04:15:55 PM by Ian K |
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5 Replies
14701 Views |
February 11, 2015, 11:36:37 PM by cediev87 |
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Run BSSE with PBE-def2-QZVPPD
Started by prasanta13 |
5 Replies
12296 Views |
March 08, 2022, 05:25:04 AM by prasanta13 |
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BSSE Problem with ECP's?
Started by pandaaka |
5 Replies
13769 Views |
May 10, 2010, 02:21:47 PM by uwe |
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5 Replies
17822 Views |
May 27, 2009, 11:51:14 AM by christof.haettig |
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Really deep SCF energies DFT (with dscf)
Started by marilu98 |
6 Replies
13045 Views |
November 29, 2023, 06:23:41 PM by uwe |
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freeh - entropy
Started by foea |
6 Replies
16451 Views |
September 01, 2016, 03:12:37 PM by mpjohans |
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Problem with AOMix
Started by mwoch |
7 Replies
15738 Views |
July 08, 2016, 11:24:08 AM by riteshruhela |
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8 Replies
16814 Views |
March 05, 2014, 11:02:47 AM by hannesb |
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