Dear Dalton Community:
When I do SOC calculation, the output file always fails to output normally.And there are always five warnings.(1) for example: WARNING!!!DIIS aborted because Max DIIS iterations!"I have added the.max DIIS command in the input file, but the error still appears.(2) "QC-SCF was not tested for DFT."I didn't find any instructions in the DALTON manual.
Looking forward to your reply!
QC-SCF not implemented/tested for DFT
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wanghong
- Posts: 28
- Joined: 30 May 2019, 09:01
- First name(s): hong
- Last name(s): wang
- Affiliation: Nanjing Tech University
- Country: China
QC-SCF not implemented/tested for DFT
- Attachments
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- 3C2-SOC.mol
- (5.33 KiB) Downloaded 125 times
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- 3C2-SOC.out
- (431.22 KiB) Downloaded 120 times
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- 3C2-SOC.dal
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Last edited by wanghong on 28 Jun 2019, 07:39, edited 1 time in total.
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hjaaj
- Posts: 395
- Joined: 27 Jun 2013, 18:44
- First name(s): Hans Jørgen
- Middle name(s): Aagaard
- Last name(s): Jensen
- Affiliation: Universith of Southern Denmark
- Country: Denmark
Re: QC-SCF not implemented/tested for DFT
The DIIS is not converging, so it does not help with more DIIS iterations. You could try to give it a bigger level shift, e.g.:
Code: Select all
*SCF INPUT
.SHIFT
-1.0
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