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#1 2018-12-30 07:48:58

sourav ghoshal
Member
Registered: 2017-09-21
Posts: 17

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.

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#2 2018-12-31 13:08:22

cymantren
Member
Registered: 2017-09-18
Posts: 19

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

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#3 2019-01-08 10:29:00

sourav ghoshal
Member
Registered: 2017-09-21
Posts: 17

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 smile

Last edited by sourav ghoshal (2019-01-08 10:32:38)

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