This is my out file about the error:
Convergence not reached yet! The predicted energy change is too large: -30039.019249745212 This can't be right! This job will be terminated.
And at the last of the out file,it says
--- Stop Module: slapaf at Thu Feb 23 07:56:28 2017 /rc= _INTERNAL_ERROR_ --- Non-zero return code - check program input/output --- Module auto spent 6 days and 6 hours Non-zero return code - check program input/output --- Stop Module: auto at Thu Feb 23 07:56:49 2017 /rc= _INTERNAL_ERROR_ --- --- Module auto spent 1 week and 0 days --- Stop Module: auto at Thu Feb 23 07:56:49 2017 /rc= _INTERNAL_ERROR_ --- --- Module auto spent 1 week and 0 days
My input file is as follow,
>>COPY /home /ex-lowThrs-4.RasOrb INPORB >>> export MOLCAS_REDUCE_PRT=NO >>>Do while &SEWARD &END Expert Basis set H / inline End of Basis Low Cholesky Douglas-Kroll R02O >>>If(Iter=1)<<< &SCF >>>EndIf<<< &RASSCF &END TITLE use scforb Spin 3 Nactel 26 0 2 Ras1 0 Ras2 14 Ras3 4 Inactive 80 ChoLesky LumOrb CiRoot 10 10 1 2 3 4 5 6 7 8 9 10 1 1 1 1 6 0 0 0 0 0 Thrs 1.0e-05,1.0e-1,1.0e-1 Rlxroot 5 &SLAPAF Thrs 1.0D-06 3.0D-04 >>>EndDo &GRID_IT All; Ascii End of Input
I appreciate the one that help me solve the problem.
Last edited by freshman1234 (2017-02-23 07:12:02)
What is that? No basis set?
That kind of CIRoot (non-equal weights) is usually asking for trouble too.
I just noticed that you replied to this thread by clicking "Report" instead o "Quote" or using the reply box. This is what you wrote:
Because the basis set is too long,so I just leave it out.And if I set the CIRoot at equal weight, the excited state I want will disappear.
Have you checked that the root you want remains stable? As you try to optimize it, it will be stabilized, and it may become a lower root, and then everything's messed up.