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eiger function not working
Started by golden |
5 Replies
8231 Views |
February 07, 2012, 08:32:23 PMby antti_karttunen |
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PEEC Manual Example
Started by foea |
0 Replies
5742 Views |
January 25, 2012, 10:22:32 AM by foea |
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Heavy DFT calculations
Started by evgeniy |
0 Replies
4884 Views |
January 16, 2012, 03:20:30 PM by evgeniy |
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0 Replies
5441 Views |
December 09, 2011, 02:40:12 PM by QuantumDude |
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0 Replies
5039 Views |
December 08, 2011, 12:39:52 PM by tayed |
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Two-component calculations
Started by tayed |
0 Replies
5018 Views |
November 28, 2011, 10:46:00 AM by tayed |
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Functionals
Started by 175116 |
1 Replies
7346 Views |
November 17, 2011, 03:57:42 PM by uwe |
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major difference between pbe and b3-lyp
Started by foea |
4 Replies
8074 Views |
November 14, 2011, 03:06:21 PM by foea |
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ERROR in dscf step
Started by Mik |
2 Replies
6622 Views |
October 14, 2011, 06:24:28 PM by Mik |
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1 Replies
5643 Views |
October 14, 2011, 10:08:23 AM by andreas |
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Printing out two electron integrals
Started by MarcMB |
1 Replies
6063 Views |
August 11, 2011, 06:13:17 PM by christof.haettig |
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fatal error in moredu
Started by Danylo |
1 Replies
6182 Views |
May 31, 2011, 11:03:42 AM by uwe |
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Use of fully separable ECP
Started by MarcMB |
0 Replies
5262 Views |
May 18, 2011, 09:02:16 AM by MarcMB |
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2 Replies
6003 Views |
May 09, 2011, 01:31:37 PM by yasmeen |
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2 Replies
6631 Views |
April 13, 2011, 08:04:14 AM by antti_karttunen |
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Is def2-TZVP O.K
Started by asaf |
7 Replies
16124 Views |
April 06, 2011, 07:48:09 PM by antti_karttunen |
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reference in define of B97-D
Started by Stefan |
0 Replies
5959 Views |
April 04, 2011, 04:46:57 AM by Stefan |
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4 Replies
7647 Views |
March 16, 2011, 03:12:21 PM by asaf |
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gradient accuracy - general question
Started by asaf |
2 Replies
6688 Views |
January 20, 2011, 02:38:08 PM by christof.haettig |
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Starting guess for Os atom
Started by ghill |
0 Replies
5410 Views |
January 06, 2011, 11:01:29 AM by ghill |
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