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1 Replies
6045 Views |
September 05, 2008, 03:15:44 PMby uwe |
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Maximum number of atoms
Started by mike |
2 Replies
7974 Views |
March 09, 2018, 11:07:42 AM by uwe |
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Basis set or method for Fe complex
Started by methane |
1 Replies
7824 Views |
March 14, 2007, 07:44:13 AM by antti_karttunen |
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diffuse function for def2- basis set
Started by Marisa |
3 Replies
10313 Views |
January 11, 2009, 01:01:18 PM by christof.haettig |
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Parallelization of jobbsse
Started by mario8eren |
1 Replies
4434 Views |
September 30, 2015, 10:31:31 AM by christof.haettig |
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Really deep SCF energies DFT (with dscf)
Started by marilu98 |
6 Replies
3434 Views |
November 29, 2023, 06:23:41 PM by uwe |
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Some question about basis set
Started by manyu |
2 Replies
14577 Views |
April 23, 2007, 05:54:34 PM by uwe |
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Basis set modification after 'blowup'
Started by luyj |
1 Replies
4364 Views |
September 30, 2015, 10:37:33 AM by christof.haettig |
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Ecp for Cu atom
Started by lsikk |
1 Replies
9899 Views |
March 22, 2007, 09:13:03 PM by antti_karttunen |
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3 Replies
2960 Views |
May 01, 2023, 07:39:51 PM by uwe |
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0 Replies
2734 Views |
June 13, 2023, 08:06:03 AM by Kritika22 |
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Global Minimum
Started by kiranb |
0 Replies
3693 Views |
February 23, 2018, 11:16:51 PM by kiranb |
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BSSE calculations
Started by juanjo |
3 Replies
8273 Views |
September 20, 2012, 03:46:10 PM by uwe |
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frozen coordinates
Started by juanjo |
8 Replies
20080 Views |
March 25, 2008, 12:51:37 PM by juanjo |
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Force constants calculation
Started by juanjo |
1 Replies
6989 Views |
May 19, 2008, 09:56:55 AM by uwe |
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0 Replies
5470 Views |
July 13, 2010, 06:35:05 PM by Jonas |
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mos file: AO basis function order and norm?
Started by Jonas |
4 Replies
11911 Views |
December 10, 2015, 04:02:45 PM by uwe |
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0 Replies
6533 Views |
March 09, 2018, 06:54:33 PM by jfurness |
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internal reaction coordinate
Started by jbaltrus |
0 Replies
4820 Views |
June 27, 2010, 01:01:52 AM by jbaltrus |
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cartesian coordinates
Started by Jandir |
2 Replies
4916 Views |
November 25, 2013, 03:10:35 AM by Jandir |
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