[molpro-user] Facing problem with CCSD(T)-F12

[Mandal, Bikramaditya]

Good afternoon Sir,

I am Bikramaditya Mandal, a PhD student at Marquette University, Milwaukee, WI, USA. I am trying to compute energies for disulfur at several points. When the distance of two sulfur is more than 14 bohr, CCSD(T)-F12 calculations fails. I looked into the internet and found a solution to use 'shift'. I tried that too. It helps me to compute energies till 16 bohr. But after that distance, it failed again. I am very eager to know the reason and the solution to it. Another question is about RHF convergence failure. It fails sometime even after using some restrictions like 'nitord','shift','maxdis',etc for another system. Is there a solution for the RHF convergence failure?

Kindly help me with these problems.

Thanking you very much for your consideration.

Best regards,

Bikramaditya Mandal

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