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Really deep SCF energies DFT (with dscf)
Started by marilu98 |
6 Replies
3568 Views |
November 29, 2023, 06:23:41 PMby uwe |
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Keywords for density matrix, fock matrix
Started by Amin |
2 Replies
3097 Views |
June 22, 2023, 03:38:22 PM by Amin |
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0 Replies
2842 Views |
June 13, 2023, 08:06:03 AM by Kritika22 |
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3 Replies
3074 Views |
May 01, 2023, 07:39:51 PM by uwe |
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Heavy elements and relativistic effects
Started by JakubV |
9 Replies
4872 Views |
April 20, 2023, 10:33:25 AM by uwe |
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1 Replies
2879 Views |
April 05, 2023, 07:16:02 PM by uwe |
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1 Replies
2999 Views |
February 13, 2023, 02:58:39 PM by uwe |
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0 Replies
2924 Views |
January 26, 2023, 04:06:37 PM by ym21d@fsu.edu |
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Evib module question
Started by akolio |
1 Replies
3144 Views |
October 24, 2022, 02:42:10 PM by akolio |
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1 Replies
3497 Views |
March 10, 2022, 09:56:35 AM by uwe |
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Run BSSE with PBE-def2-QZVPPD
Started by prasanta13 |
5 Replies
4025 Views |
March 08, 2022, 05:25:04 AM by prasanta13 |
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Alternate SCF algorithms?
Started by jad1507 |
0 Replies
3811 Views |
May 07, 2021, 12:05:20 PM by jad1507 |
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1 Replies
4545 Views |
September 18, 2020, 11:48:53 AM by uwe |
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0 Replies
5738 Views |
July 13, 2020, 06:51:56 PM by chris.hol |
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electrostatic field
Started by Aleksandar Staykov |
0 Replies
4610 Views |
January 12, 2020, 04:08:57 PM by Aleksandar Staykov |
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0 Replies
5275 Views |
November 22, 2019, 08:26:05 AM by saikat403 |
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potential surface scan
Started by saikat403 |
2 Replies
6454 Views |
October 11, 2019, 09:39:34 PM by saikat403 |
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2 Replies
8118 Views |
February 13, 2019, 09:17:34 PM by Desang |
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0 Replies
6676 Views |
March 09, 2018, 06:54:33 PM by jfurness |
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Maximum number of atoms
Started by mike |
2 Replies
8000 Views |
March 09, 2018, 11:07:42 AM by uwe |
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