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Printing overlap/fock matrix
Started by Molcasito |
3 Replies
9022 Views |
July 11, 2008, 04:20:57 PMby Molcasito |
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1 Replies
8760 Views |
April 15, 2008, 04:44:05 PM by christof.haettig |
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differential density
Started by arek1arek |
1 Replies
8401 Views |
March 27, 2008, 08:10:36 PM by arek1arek |
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Atomic Orbital Contributions to MO
Started by Gopakumar |
2 Replies
8387 Views |
May 13, 2007, 02:37:27 PM by christof.haettig |
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Mulliken spin densities
Started by acapobia |
2 Replies
8253 Views |
February 11, 2014, 10:32:32 AM by acapobia |
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Electrostatic potential map
Started by mariavd |
2 Replies
8244 Views |
May 11, 2016, 11:53:47 AM by mariavd |
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Cube file export: erroneous shift?
Started by sheidrich |
2 Replies
8185 Views |
May 23, 2019, 05:21:46 PM by sheidrich |
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x2t convergence factor
Started by klickklack |
1 Replies
8146 Views |
February 25, 2009, 03:17:22 PM by uwe |
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does the .cube write work at all?
Started by sampsa |
3 Replies
8083 Views |
March 20, 2012, 03:20:35 PM by JanM |
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Generating .plt file
Started by dps17 |
2 Replies
7990 Views |
April 17, 2007, 11:04:54 PM by dps17 |
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Cube format and ECPs
Started by antti_karttunen |
2 Replies
7968 Views |
March 06, 2008, 11:40:17 AM by antti_karttunen |
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Bond dissociation energy
Started by Morgan |
1 Replies
7942 Views |
April 29, 2009, 09:31:57 AM by andreas |
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1 Replies
7748 Views |
May 29, 2012, 12:43:05 PM by e.berardo |
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2 Replies
7579 Views |
July 10, 2008, 03:46:50 PM by uwe |
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1 Replies
7469 Views |
August 12, 2011, 09:43:25 AM by christof.haettig |
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dipole moment
Started by shima |
1 Replies
7446 Views |
November 30, 2012, 08:37:05 AM by zelsan |
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2 Replies
7385 Views |
October 09, 2009, 03:09:34 PM by wuhen |
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egrad does not write ed.plt
Started by antti_karttunen |
2 Replies
7343 Views |
June 26, 2008, 11:23:30 AM by antti_karttunen |
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[HowTo] Generate NTOs from TDDFT
Started by finrod |
6 Replies
7265 Views |
December 25, 2023, 09:51:28 PM by shafikoff |
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calculating charges on excited state
Started by sv |
1 Replies
7206 Views |
April 15, 2008, 04:40:56 PM by christof.haettig |
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