[molpro-user] LCCSD(T) is more time and memory consuming than CCSD(T)

[Leonid Shirkov]

Dear Tatiana and prof. Werner,

thank you for your explanations and forgive my ignorance on that
topic. My goal is big molecules and testing LCCSD(T) for such small
molecules wasn't a very good idea.

Best regards,
Leonid

On Mon, Feb 19, 2018 at 8:00 AM, Hans-Joachim Werner
<werner at theochem.uni-stuttgart.de> wrote:
> Of course LCCSD is slower for small molecules such as H2O. Local approximation reduce the cost scaling with the number of correlated electrons, and only above a certain cross-over point the local methods become faster. Likely, this cross-over point is shifted to larger molecules when very large basis sets are used. For accurate calculations I recommend to use the F12 methods.
> Joachim Werner
>
>