Author Topic: MOs with electric field / parallelization w field activated  (Read 2662 times)

acapobia

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MOs with electric field / parallelization w field activated
« on: October 24, 2012, 11:45:24 am »
I have carried out a few test HF/SCF computations (module dscf) with electric field on. By using TM6.3 I was not able to parallelize with MPI platform, moreover it seems that, while fiield perturbed energies and dipole moments are given in dscf.out,  the mo file prints out unperturbed rather than electric field perturbed molecular orbitals. Probably i am missing something, so the questions:
1. Is there a way to parallelize dscf with electric field ?
2. Is there a way to get field perturbed MOs/MOs energies as output ?

Thank you in advance

« Last Edit: October 24, 2012, 11:52:26 am by acapobia »

acapobia

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Re: MOs with electric field / parallelization w field activated
« Reply #1 on: October 24, 2012, 07:43:55 pm »
Only for information, for those possibly interested:

geofield on
in
$fldopt
did the trick.

Probably that part of the manual (in Chap 4) could be somewhat clarified by adding that geofiield is needed also if one wants to run SP parallel computations returning perturbed MOs.