Multiwfn forum

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,770

Website

RESP Charge Derivation for ORCA

Today I received an E-mail from an ORCA user, he asked me if there is a video tutorial for fitting RESP charges. This is my reply, which may be also useful for other people.

Fitting RESP charge in Multiwfn is extremely easy and very detailedly documented in Multiwfn manual, see example in Section 4.7.7.

In short, for most cases, you just need to use ORCA to optimize your molecule and generate .molden file, see this video tutorial:
Study geometry, vibration, IR spectrum and orbitals based on ORCA program and other codes
https://youtu.be/tiTmTbtbtig

After that, boot up Multiwfn and load the .molden file, and input
7
18
1

You will find the RESP charges on screen. Clearly, there is no any difficulty even for beginner, I have tried to make the process of calculating RESP charges as easy as possible.