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Heavy elements and relativistic effects
Started by JakubV |
9 Replies
4285 Views |
April 20, 2023, 10:33:25 AMby uwe |
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8 Replies
9821 Views |
March 05, 2014, 11:02:47 AM by hannesb |
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frozen coordinates
Started by juanjo |
8 Replies
19973 Views |
March 25, 2008, 12:51:37 PM by juanjo |
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Problem with AOMix
Started by mwoch |
7 Replies
8822 Views |
July 08, 2016, 11:24:08 AM by riteshruhela |
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Really deep SCF energies DFT (with dscf)
Started by marilu98 |
6 Replies
2982 Views |
November 29, 2023, 06:23:41 PM by uwe |
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freeh - entropy
Started by foea |
6 Replies
9904 Views |
September 01, 2016, 03:12:37 PM by mpjohans |
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Run BSSE with PBE-def2-QZVPPD
Started by prasanta13 |
5 Replies
3465 Views |
March 08, 2022, 05:25:04 AM by prasanta13 |
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5 Replies
12237 Views |
May 27, 2009, 11:51:14 AM by christof.haettig |
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BSSE Problem with ECP's?
Started by pandaaka |
5 Replies
8392 Views |
May 10, 2010, 02:21:47 PM by uwe |
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5 Replies
7707 Views |
February 11, 2015, 11:36:37 PM by cediev87 |
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mos file: AO basis function order and norm?
Started by Jonas |
4 Replies
11815 Views |
December 10, 2015, 04:02:45 PM by uwe |
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Freeh - linear molecules
Started by Ian K |
4 Replies
7911 Views |
October 26, 2010, 04:15:55 PM by Ian K |
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freeh - differences in ZPE
Started by yasmeen |
4 Replies
5814 Views |
November 12, 2013, 11:32:57 AM by yasmeen |
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external basis
Started by segalemb |
3 Replies
11575 Views |
May 09, 2012, 12:44:32 PM by uwe |
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How to calculate dG
Started by sonic |
3 Replies
19449 Views |
February 18, 2009, 02:43:18 PM by FKoehler |
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diffuse function for def2- basis set
Started by Marisa |
3 Replies
10230 Views |
January 11, 2009, 01:01:18 PM by christof.haettig |
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Peptide geometry optimization
Started by dusan |
3 Replies
5141 Views |
September 30, 2015, 03:07:48 PM by christof.haettig |
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BSSE calculations
Started by juanjo |
3 Replies
8191 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
7985 Views |
May 30, 2007, 09:29:22 PM by uwe |
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3 Replies
2536 Views |
May 01, 2023, 07:39:51 PM by uwe |
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