Search found 4 matches

by rinkevic
29 Mar 2018, 08:57
Forum: Running Dalton
Topic: DFT magnetizability for open-shell systems
Replies: 1
Views: 2110

Re: DFT magnetizability for open-shell systems

Dear user, Open-Shell DFT module in DALTON currently works only with RESPONSE module, so you can not use ABACUS to compute molecular properties. To overcome this issue please define magnetizability using linear response function in RESPONSE module. Side note, orbital magnetizability is minor contrib...
by rinkevic
02 Jul 2015, 13:48
Forum: Running Dalton
Topic: Triplet optimization of water
Replies: 13
Views: 17503

Re: Triplet optimization of water

trip.dal
Modified dal file.
(597 Bytes) Downloaded 500 times
Hello,

The geometry optimisation of molecules with high spin ground state for HF or DFT methods must be run in direct mode via DFT module i.e. if you want HF results you should use GGAKey hf=1.0. I attach modified input files and output files for geometry optimisation of triplet water.
by rinkevic
28 Aug 2014, 18:10
Forum: Bug reports
Topic: ROHF response problems
Replies: 13
Views: 21248

Re: ROHF response problems

Dear Pete,

I will provide you with working version of code as soon as I man back from summer school i.e in the beginning of next week.

Regards, Zilvinas.
by rinkevic
26 Aug 2014, 06:28
Forum: Bug reports
Topic: ROHF response problems
Replies: 13
Views: 21248

Re: ROHF response problems

Hello Pete,

I could reproduce your MCSCF results with older version of dalton and little modification of o2rhf (high spin response should always run via direct route). Files attached. However, I get same problem as you with Dalton 2013 release version.

Regards, Zilvinas.