Search found 5 matches

by lestrange
14 Sep 2016, 15:09
Forum: Running Dalton
Topic: Divergence in Symmetric Orthogonalization with MCSCF
Replies: 3
Views: 6878

Re: Divergence in Symmetric Orthogonalization with MCSCF

Hi Pete, Thanks for the response. I don't think that my occupations should differ significantly from 2 or 1. The doubly occupied orbitals in my active space at mostly Fe 3p, however, I would like them to be O 2p orbitals. I'm comparing calculations with the same configurations and different spin mul...
by lestrange
14 Sep 2016, 13:16
Forum: Running Dalton
Topic: Input for GASCI wave function
Replies: 0
Views: 11113

Input for GASCI wave function

I was trying to calculate a GASCI wave function using the LUCITA module, but the calculation is failing after finishing the ROHF calculation. I'm beginning with an ROHF calculation with multiplicity=11 and then proceeding to a GASCI calculation with multiplicity=1. I'm receiving two errors: SIRSET-E...
by lestrange
14 Sep 2016, 11:20
Forum: Running Dalton
Topic: Divergence in Symmetric Orthogonalization with MCSCF
Replies: 3
Views: 6878

Divergence in Symmetric Orthogonalization with MCSCF

I'm getting an error while trying to optimize an MCSCF wave function with Newton-Raphson and was looking for advice on ways to address it. I'll walk through the steps that led to this error. 1. Ran an MCSCF calculation, but some of the final orbitals in the active space were not those I had intended...
by lestrange
09 Dec 2015, 00:11
Forum: Running Dalton
Topic: Response of a RASCI wave function
Replies: 4
Views: 5400

Re: Response of a RASCI wave function

Thanks a lot. Do you happen to know if this is also an issue with Dalton13? If not then I could use the older code to get the reference values I need for my work.

Thanks,

Patrick
by lestrange
07 Dec 2015, 23:04
Forum: Running Dalton
Topic: Response of a RASCI wave function
Replies: 4
Views: 5400

Response of a RASCI wave function

I'm trying to calculate the response of a RASCI wave function, but am having trouble setting up the appropriate input file. However, I have no problem calculating the response of a RASSCF wave function using the .MCSCF wave function designation. The output file says: >>> FATAL ERROR (ABACUS.SETSIR) ...