QC-SCF not implemented/tested for DFT
Posted: 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!
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!