Search found 6 matches

by reinholdt
20 Dec 2020, 19:40
Forum: Running Dalton
Topic: DSCF error termination at 'Dispersion Energy Correction'
Replies: 5
Views: 726

Re: DSCF error termination at 'Dispersion Energy Correction'

Yes, well – the error happens in the PE parts of the code, but perhaps also the first parallel section? With the debug build we can see the traceback: Image PC Routine Line Source dalton.x 00000000034FA6B6 Unknown Unknown Unknown dalton.x 00000000033672E1 pelib_mpi_mp_mpi_ 208 pelib_mpi.F90 dalton.x...
by reinholdt
02 Dec 2020, 13:43
Forum: Running Dalton
Topic: DSCF error termination at 'Dispersion Energy Correction'
Replies: 5
Views: 726

Re: DSCF error termination at 'Dispersion Energy Correction'

With the potential file you posted, I was able to successfully pass the section where you had the crash. Can you try recompiling dalton with debug flags (either a --type debug build or a standard release build with --extra-fc-flags='-g') and run again so we can resolve what the symbols of the traceb...
by reinholdt
01 Dec 2020, 14:46
Forum: Running Dalton
Topic: DSCF error termination at 'Dispersion Energy Correction'
Replies: 5
Views: 726

Re: DSCF error termination at 'Dispersion Energy Correction'

This is certainly interesting. Could you also post the potential file? I cannot test with PE before I get it, but I think the remaining part of the calculation is able to proceed through the SCF iterations on my machine. Can you attach the potential file you used so I can test PE? Some other comment...
by reinholdt
20 Aug 2020, 17:52
Forum: Running Dalton
Topic: Is there any way to include several point charges?
Replies: 2
Views: 533

Re: Is there any way to include several point charges?

You can include point-charges with the PEQM module, described in Chapter 15 of the manual. Add the PEQM keyword, supply a potential file with the pointcharges, and invoke dalton as dalton T1_eq.dal T1_eq.mol T1_eq.pot (added keyword) **DALTON INPUT .RUN RESPONSE .DIRECT .PEQM **INTEGRALS .SPIN-ORBIT...
by reinholdt
23 Jul 2020, 21:09
Forum: Running Dalton
Topic: Direct way to perform FCI calculations?
Replies: 5
Views: 1335

Re: Direct way to perform FCI calculations?

You can try the FULLCI option under *CI INPUT,
though I am not sure if geometry optimizations will work.

Code: Select all

**DALTON INPUT
.RUN WAVEFUNCTIONS
**WAVE FUNCTIONS
.CI
*CI INPUT
.FULLCI
**END OF DALTON INPUT
by reinholdt
03 Mar 2018, 17:45
Forum: Running Dalton
Topic: Magnetizability of triplet state
Replies: 3
Views: 3409

Re: Magnetizability of triplet state

I think a simple way to solve this is to turn to MCSCF, which for a minimal calculation could be done as: **DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .MCSCF *CONFIGURATION INPUT .INACTIVE 1 .CAS SPACE 4 .ELECTRONS 6 .SPIN MULTIPLICITY 3 **PROPERTIES .MAGNET **END OF DALTON INPUT This corresponds...