Multiwfn forum

zivkovic

Member

Registered: 2024-12-23

Posts: 2

Using ORCA to speed up ESP calculations like with Gaussian

Hello,

I've seen that in the ORCA 6.1.0 release notes they mention "Electrostatic potentials: automatic ESPs via orca_plot". Could this be used to speed up ESP calculation in multiwfn like it's already implemented for gaussian?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,059

Website

Re: Using ORCA to speed up ESP calculations like with Gaussian

No. The ESP code in current version of Multiwfn is much faster than orca_plot, see comparison of speed (Table 1): Phys. Chem. Chem. Phys., 23, 20323–20328 (2021)