Search found 4 matches

by p_petkov17
12 Feb 2015, 16:33
Forum: Running Dalton
Topic: error in nuclear spin-spin coupling calculation
Replies: 15
Views: 15489

Re: error in nuclear spin-spin coupling calculation

Thank you for the efforts Stefan! I will try an MCSCF calculation with this system. The good point is that we figured it out where the problem comes from.
Regards!
Petko
by p_petkov17
12 Feb 2015, 15:11
Forum: Running Dalton
Topic: error in nuclear spin-spin coupling calculation
Replies: 15
Views: 15489

Re: error in nuclear spin-spin coupling calculation

Hi Stephan, I did the test calculations, which you suggested. for your suggestion a) I removed the .ISOTOP part of the input. **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .HF .CC *CC INPUT .SOPPA(CCSD) **PROPERTIES .SOPPA(CCSD) .SPIN-SPIN **END OF DALTON INPUT The program finished without error, ...
by p_petkov17
12 Feb 2015, 12:25
Forum: Running Dalton
Topic: error in nuclear spin-spin coupling calculation
Replies: 15
Views: 15489

Re: error in nuclear spin-spin coupling calculation

Dear Pete and Frank, thank you for the advices. The basis set is not an issue at this stage because I just want to get a working input. According to the isotope specification, in the manual is written: .ISOTOP READ (LUCMD,*) (ISOTPS(IS), IS=1, NATOMS) Calculate the indirect spin–spin coupling consta...
by p_petkov17
11 Feb 2015, 17:19
Forum: Running Dalton
Topic: error in nuclear spin-spin coupling calculation
Replies: 15
Views: 15489

error in nuclear spin-spin coupling calculation

Dear all, I am trying to calculate nuclear spin-spin coupling in 3He dimer. My input looks like : test.mol: BASIS 6-31G** He2 spin-spin coupling 6-31G** basis set Atomtypes=1 Nosymmetry Charge=2.0 Atoms=2 He 0.0 0.0 2.8 He 0.0 0.0 -2.8 test.dal: **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .HF .C...