Multiwfn forum

sayan307

Member

Registered: 2019-01-14

Posts: 38

Electric Field Calculations and Visualisation

Dear Tian,

I read in the Mutiwfn manual that it can calculate ESP and the corresponding electric field. So I am wondering if is it possible to calculate similar electric fields by ORCA calculations and visualize them via an external package like VMD ..?

Could you please give me some details..? Thanks.

Best,
Sayan

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,639

Website

Re: Electric Field Calculations and Visualisation

Dear Sayan,

You can use ORCA to conduct calculation under electric field and generate .molden file used for wavefunction analysis in Multiwfn.

For example, to add external electric field vector of (0,0,-0.01) a.u., you should add the following content to input file.

%scf
  efield 0.0, 0.0, -0.01 
end

Best,

Tian

sayan307

Member

Registered: 2019-01-14

Posts: 38

Re: Electric Field Calculations and Visualisation

Dear Tian,
Is it possible to visualise the system and the electric field together by Multiwfn...?  Just like molecular electrostatic potential I need to visualise electric field lines.
Best,
Sayan

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,639

Website

Re: Electric Field Calculations and Visualisation

Dear Sayan,

You can produce cube file of electrostatic potential, and then load it into VMD and show gradient lines (use drawing method of "fieldlines"), which portrays electric field.

Best,

Tian