Search found 3 matches

by hdplly2016
10 Jan 2020, 02:52
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 884

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear all,

Thanks very much for your help. It worked well when I just removed .TDA. The calulated SOCs also make sense.

Very Best Regards

Deping
by hdplly2016
09 Jan 2020, 03:27
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 884

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear xiongyan, Thanks very much for your letter. In fact, I have searched all the related problems in this forum but could not solve my problems. The cartesian coordinates are pasted below, look forward to your reply! 22 title C -4.449404 -2.571364 0.349738 C -3.222071 -2.459746 -0.355317 C -2.39981...
by hdplly2016
06 Jan 2020, 04:46
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 884

RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

Dear all, I tried to use DALTON to calculate the spin-orbit coupling between excited states, as like S1 and T1, and got the error below: *** RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS, 60, REACHED DFT-QR computed in a linearly-scaling fashion. I don't know how to solve this problem, could you ...