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QC-SCF not implemented/tested for DFT

Posted: 12 Jun 2019, 02:58
by wanghong
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!

Re: QC-SCF not implemented/tested for DFT

Posted: 12 Jun 2019, 08:04
by hjaaj
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