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1 Replies
7428 Views |
April 17, 2013, 01:49:54 PMby antti_karttunen |
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Problem with BSSE calculation at DFT level
Started by dzd |
4 Replies
8807 Views |
April 17, 2013, 09:00:25 AM by uwe |
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1 Replies
6766 Views |
March 15, 2013, 05:44:04 PM by Turboooo |
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4 Replies
9858 Views |
February 18, 2013, 04:15:10 PM by uwe |
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functional equivalent for Xonly and Xalpha
Started by golden |
0 Replies
5701 Views |
February 14, 2013, 05:43:47 AM by golden |
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1 Replies
8569 Views |
January 16, 2013, 07:20:32 PM by amavr78 |
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negative homo-lumo gap
Started by bnikoobakht |
0 Replies
6332 Views |
January 08, 2013, 03:07:19 PM by bnikoobakht |
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0 Replies
5546 Views |
December 06, 2012, 12:15:37 PM by vormar |
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Single Point calculation not converging
Started by krishnad |
2 Replies
7639 Views |
November 19, 2012, 06:05:59 AM by krishnad |
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error in dscf with ghost atom (with basis)
Started by marand |
2 Replies
7070 Views |
November 08, 2012, 09:38:25 AM by marand |
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large RIDFT calculations
Started by sfomine |
2 Replies
7542 Views |
October 04, 2012, 11:04:41 PM by sfomine |
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converging Rydberg states in DFT
Started by vormar |
2 Replies
8467 Views |
September 20, 2012, 09:36:09 PM by vormar |
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ridft probelm of 'actual -r'
Started by fantastic2012 |
4 Replies
12381 Views |
September 06, 2012, 04:55:33 PM by golden |
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dscf in parallel
Started by golden |
1 Replies
6064 Views |
September 06, 2012, 04:47:15 PM by golden |
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problem in ridft
Started by jitmukherjeechem |
2 Replies
8062 Views |
May 29, 2012, 11:38:00 PM by jitmukherjeechem |
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Continue with optimization
Started by fgn1986 |
0 Replies
5129 Views |
May 24, 2012, 02:49:22 PM by fgn1986 |
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1 Replies
5959 Views |
May 24, 2012, 01:35:42 PM by Arnim |
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problem in running optimization
Started by jitmukherjeechem |
0 Replies
5329 Views |
May 14, 2012, 05:59:28 PM by jitmukherjeechem |
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Pointcharges problem
Started by basklau |
2 Replies
6322 Views |
March 05, 2012, 04:15:59 PM by basklau |
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can dos calculations run on parallel
Started by golden |
2 Replies
6274 Views |
February 29, 2012, 12:47:42 AM by golden |
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