Search found 3 matches

by marcos87
31 Oct 2018, 15:31
Forum: General discussions
Topic: is it possible reboot a SOPPA-CCSD calculation?
Replies: 2
Views: 2624

Re: is it possible reboot a SOPPA-CCSD calculation?

Hola Stephan!

I saw you in Corrientes-Argentina the last week. I'm PhD student and I am writing my Tesis. I'll try what you say me because I still have all files in the scratch directory.

Thank you very much for your answer!
Marcos
by marcos87
31 Oct 2018, 14:46
Forum: General discussions
Topic: is it possible reboot a SOPPA-CCSD calculation?
Replies: 2
Views: 2624

is it possible reboot a SOPPA-CCSD calculation?

DALTON.OUT Hello, I need some help to reboot a SOPPA-CCSD calculation because it stopped after 13 days. Is it possible reboot the calculation from this part? The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 18772 Number of t2 amplitudes :...
by marcos87
20 May 2016, 17:00
Forum: General discussions
Topic: About Foster-Boys orbitals localization method on J-coupling
Replies: 2
Views: 8810

About Foster-Boys orbitals localization method on J-coupling

Dear developers, I have a problem when I try calculate J-couplings using localized orbitals (Foster-Boys method) and RPA level approach (or SOPPA level approach) on methane molecule. I need the analysis about the molecular orbitals contribution on each J-coupling transmition mechanism. The program d...