Multiwfn forum / What are multiwfn limits"

Re: What are multiwfn limits"

dummy@example.com (jimkress) — Fri, 31 Jan 2020 03:18:02 +0000

Thanks.

Re: What are multiwfn limits"

dummy@example.com (sobereva) — Thu, 30 Jan 2020 20:13:20 +0000

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

What are multiwfn limits"

dummy@example.com (jimkress) — Thu, 30 Jan 2020 19:43:25 +0000

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