| 1:10:03 AM PDT - Fri, May 16th 2014 |
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Hi everybody!
I'm interested in benchmark calculations of bromine-containing compounds. I would like to compute the core-valence correlation energy with aug-cc-pwCVTZ and aug-cc-pwCVQZ with CFOUR program suite. However, the aug-cc-pwCVTZ basis set for bromine is not available either on EMSL website or CFOUR basis set library, but I have found it in the Molpro library.
So, I wanted to ask how I could convert the basis set from the Molpro format to the ACESII one.
Could you please help me?
Thank you very much!
Have a nice day!
Daniela
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