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joining coord files
Started by ym21d@fsu.edu |
3 Replies
5880 Views |
June 04, 2024, 09:32:02 PMby antti_karttunen |
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How to do a NEB calculation
Started by ym21d@fsu.edu |
2 Replies
3635 Views |
June 04, 2024, 07:48:12 PM by ym21d@fsu.edu |
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1 Replies
9028 Views |
May 24, 2024, 08:30:43 PM by ym21d@fsu.edu |
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How to use HAGA for optimization?
Started by Robin1991 |
0 Replies
3502 Views |
May 13, 2024, 05:28:26 PM by Robin1991 |
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Really deep SCF energies DFT (with dscf)
Started by marilu98 |
6 Replies
8245 Views |
November 29, 2023, 06:23:41 PM by uwe |
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Keywords for density matrix, fock matrix
Started by Amin |
2 Replies
6682 Views |
June 22, 2023, 03:38:22 PM by Amin |
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0 Replies
6260 Views |
June 13, 2023, 08:06:03 AM by Kritika22 |
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3 Replies
6884 Views |
May 01, 2023, 07:39:51 PM by uwe |
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Heavy elements and relativistic effects
Started by JakubV |
9 Replies
9500 Views |
April 20, 2023, 10:33:25 AM by uwe |
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1 Replies
6218 Views |
April 05, 2023, 07:16:02 PM by uwe |
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1 Replies
6304 Views |
February 13, 2023, 02:58:39 PM by uwe |
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0 Replies
6132 Views |
January 26, 2023, 04:06:37 PM by ym21d@fsu.edu |
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Evib module question
Started by akolio |
1 Replies
6488 Views |
October 24, 2022, 02:42:10 PM by akolio |
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1 Replies
6816 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
8325 Views |
March 08, 2022, 05:25:04 AM by prasanta13 |
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Alternate SCF algorithms?
Started by jad1507 |
0 Replies
7007 Views |
May 07, 2021, 12:05:20 PM by jad1507 |
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1 Replies
7845 Views |
September 18, 2020, 11:48:53 AM by uwe |
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0 Replies
9284 Views |
July 13, 2020, 06:51:56 PM by chris.hol |
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electrostatic field
Started by Aleksandar Staykov |
0 Replies
7661 Views |
January 12, 2020, 04:08:57 PM by Aleksandar Staykov |
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potential surface scan
Started by saikat403 |
2 Replies
9887 Views |
October 11, 2019, 09:39:34 PM by saikat403 |
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