QC-SCF not implemented/tested for DFT

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wanghong
Posts: 18
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

Post by wanghong » 12 Jun 2019, 02:58

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!
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3C2-SOC.mol
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3C2-SOC.out
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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: 334
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
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Affiliation: Universith of Southern Denmark
Country: Denmark

Re: QC-SCF not implemented/tested for DFT

Post by hjaaj » 12 Jun 2019, 08:04

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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