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2 Replies
7481 Views |
July 10, 2008, 03:46:50 PMby uwe |
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dipole moment
Started by shima |
1 Replies
7365 Views |
November 30, 2012, 08:37:05 AM by zelsan |
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Cube file export: erroneous shift?
Started by sheidrich |
2 Replies
7935 Views |
May 23, 2019, 05:21:46 PM by sheidrich |
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Calculation of spin population
Started by sebastian.miranda |
1 Replies
6140 Views |
November 18, 2010, 06:12:23 PM by christof.haettig |
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Generate WFN file
Started by scope |
2 Replies
16963 Views |
June 02, 2008, 04:44:03 PM by christof.haettig |
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1 Replies
5803 Views |
October 07, 2016, 02:15:27 PM by christof.haettig |
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does the .cube write work at all?
Started by sampsa |
3 Replies
7993 Views |
March 20, 2012, 03:20:35 PM by JanM |
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Population analysis new vs old (moloch)
Started by Robin1991 |
2 Replies
3139 Views |
March 24, 2024, 05:57:16 PM by christof.haettig |
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Different results between t2x and t2x -c
Started by rkloditz |
2 Replies
4561 Views |
October 09, 2020, 11:05:06 AM by rkloditz |
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6 Replies
4983 Views |
March 10, 2022, 01:16:19 PM by prasanta13 |
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6 Replies
3984 Views |
July 11, 2022, 01:11:21 PM by prasanta13 |
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TDDFT-Transition densities
Started by Pandiselvi |
1 Replies
3646 Views |
September 15, 2022, 10:35:28 AM by t-iwasa |
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$wfn - 'too many iterations in tqli'
Started by pandaaka |
0 Replies
6498 Views |
March 15, 2010, 04:54:28 PM by pandaaka |
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0 Replies
4636 Views |
April 21, 2011, 04:08:40 PM by pandaaka |
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1 Replies
5331 Views |
October 07, 2016, 02:22:23 PM by christof.haettig |
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Bond dissociation energy
Started by Morgan |
1 Replies
7851 Views |
April 29, 2009, 09:31:57 AM by andreas |
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Printing overlap/fock matrix
Started by Molcasito |
3 Replies
8925 Views |
July 11, 2008, 04:20:57 PM by Molcasito |
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intrinsic-atomic dipole moment
Started by Mohammad |
0 Replies
4364 Views |
December 05, 2020, 09:04:32 PM by Mohammad |
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QTAIM for periodic calculations
Started by max_sam |
0 Replies
3699 Views |
December 02, 2021, 04:59:06 PM by max_sam |
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Localization of virtual orbitals
Started by Matteo Guglielmi |
7 Replies
15497 Views |
April 15, 2008, 04:53:55 PM by christof.haettig |
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