Search found 3 matches

by amd_maniac
28 Mar 2018, 23:32
Forum: Running Dalton
Topic: DFT magnetizability for open-shell systems
Replies: 1
Views: 2109

DFT magnetizability for open-shell systems

Dear Dalton developers, I've tried to perform open-shell calculations of molecular magnetizability for NH 2 within DFT framework, however, calculations end up with the message: Number of electrons from numerical integration: 7.999999 Number of electrons from orbital occupations: 9.000000 Error in th...
by amd_maniac
07 Mar 2018, 01:11
Forum: Running Dalton
Topic: Magnetizability of triplet state
Replies: 3
Views: 2782

Re: Magnetizability of triplet state

Thank you for the answers :)
by amd_maniac
02 Mar 2018, 17:47
Forum: Running Dalton
Topic: Magnetizability of triplet state
Replies: 3
Views: 2782

Magnetizability of triplet state

Dear Dalton developers, I've tried to calculate molecular magnetizability of CH 2 (and some other molecules) in the triplet state, however, calculations end up with message: ERROR reading MOTWOINT in NXTH2M Is it possible to somehow circumvent this sort of issue? My inputs are: <*.mol> BASIS 6-31G**...