Multiwfn forum

jimkress

Member

Registered: 2018-03-19

Posts: 13

What are multiwfn limits"

What are multiwfn limits with regard to number of atoms and basis functions? Does multiwfn include support for RI calculations from ORCA?

I've looked through the manual and found no information on either topic.

Thanks.

Jim Kress

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: What are multiwfn limits"

Dear Jim Kress,

There is no upper limit on number of atoms and basis functions, you can use Multiwfn to analyze arbitrarily large system as long as your available physical memory is adequte.

Multiwfn itself does not employ RI to accelerate any analysis, however you can enable RI in ORCA to reduce cost in the process of quantum chemistry calculation. RI approximation should not detectably affect quality of resulting wavefunction and thus analysis result of Multiwfn.

Best regards,

Tian

jimkress

Member

Registered: 2018-03-19

Posts: 13

Re: What are multiwfn limits"

Thanks.