CCSD convergence

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9 months 2 days ago #643 by nagypeter
Replied by nagypeter on topic CCSD convergence
Hi!

For this case the simplest way is probably to run a HF calculation with symm=off in a small AO basis set and to use the resulting SCFDENSITY file as a better initial guess for the HF in the final AO basis, performed with symm=on. This can be done with the scfiguess=restart option.
As long as the system size does not get much larger you can ignore the symmetry to avoid such complications.

Bests,
Peter

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9 months 2 days ago #644 by negoty
Replied by negoty on topic CCSD convergence
Hi,
seems sensible to me. I'll have a go and see how it goes.

Thank you for your help!

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