CCSD convergence
- nagypeter
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6 years 5 months 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
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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- negoty
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6 years 5 months 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!
seems sensible to me. I'll have a go and see how it goes.
Thank you for your help!
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