Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2018-12-30 07:48:58
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
Is it possible to run casscf calculation using 6-311++G(3df,3pd) basis
I want to recompute some caspt2 data using 6-311++G(3df,3pd) basis set. However, I did not find that basis in library. It will be very much helpful for me if anyone provide any assistance.
Offline
#2 2018-12-31 13:08:22
- cymantren
- Member
- Registered: 2017-09-18
- Posts: 37
Re: Is it possible to run casscf calculation using 6-311++G(3df,3pd) basis
Hello Sourav Ghoshal,
I can recommend the EMSL-basisset library at: https://bse.pnl.gov/bse/portal
There is also an input format for MOLCAS. That solves your problem.
kindly regards
and
happy new year
Alfred Güthler
Offline
#3 2019-01-08 10:29:00
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
Re: Is it possible to run casscf calculation using 6-311++G(3df,3pd) basis
Sorry for my late response. Happy new year. Yes, I found some input in /Test/input folder.
Thank you veru much 
Last edited by sourav ghoshal (2019-01-08 10:32:38)
Offline
#4 2019-06-06 15:40:59
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
Re: Is it possible to run casscf calculation using 6-311++G(3df,3pd) basis
Can you please provide any input file, where EMSL basis set have used?
Offline