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
Search found 3 matches
- 31 Oct 2018, 15:31
- Forum: General discussions
- Topic: is it possible reboot a SOPPA-CCSD calculation?
- Replies: 2
- Views: 3248
- 31 Oct 2018, 14:46
- Forum: General discussions
- Topic: is it possible reboot a SOPPA-CCSD calculation?
- Replies: 2
- Views: 3248
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 :...
- 20 May 2016, 17:00
- Forum: General discussions
- Topic: About Foster-Boys orbitals localization method on J-coupling
- Replies: 2
- Views: 9464
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...