Multiwfn forum

pujarini

Member

Registered: 2025-03-22

Posts: 2

Having trouble loading molecular list file in EDA

Dear Users,

I am new to multiwfn. Am trying to carry out Energy Decomposition analysis via EDA-FF method. My molecu;ar system is 2-fluorophenol-water (1:1) complex. I optimized the geometry using Gaussian 09, loaded the wfn file and identified the fragments. But I am having trouble loading the molecular list file. I am unable to load the atomic charge and type as shown below:

*** Fragment   1:
Atom:    1(C )    Charge:    0.000000    Type: ?
Atom:    2(C )    Charge:    0.000000    Type: ?
Atom:    3(C )    Charge:    0.000000    Type: ?
Atom:    4(C )    Charge:    0.000000    Type: ?
Atom:    5(C )    Charge:    0.000000    Type: ?
Atom:    6(C )    Charge:    0.000000    Type: ?
Atom:    7(O )    Charge:    0.000000    Type: ?
Atom:    8(H )    Charge:    0.000000    Type: ?
Atom:   12(H )    Charge:    0.000000    Type: ?
Atom:   13(H )    Charge:    0.000000    Type: ?
Atom:   14(H )    Charge:    0.000000    Type: ?
Atom:   15(F )    Charge:    0.000000    Type: ?
Atom:   16(H )    Charge:    0.000000    Type: ?
*** Fragment   2:
Atom:    9(O )    Charge:    0.000000    Type: ?
Atom:   10(H )    Charge:    0.000000    Type: ?
Atom:   11(H )    Charge:    0.000000    Type: ?

I loaded a text file of the following type as molecular list, Here the left label in the atom type and the right label is the Mulliken atomic charge..Can anyone help me with this?

CA  0.295
CA -0.653
C  -0.181
CA  0.474
CA -0.290
CA -0.226
OH -0.377
HO  0.454
OW -0.595
HW  0.289
HW  0.289
HA  0.155
HA  0.155
HA  0.192
F  -0.178
HA  0.197

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,954

Website

Re: Having trouble loading molecular list file in EDA

This is not molecular list file, but molecular definition file.

Molecular list file looks like this:

The content of the file should look like this:
C:\mol1_phenol.txt 1
C:\mol2_H2O.txt 4
C:\HCl.txt 2

In which, such as C:\mol1_phenol.txt, is molecular definition file. Please check example of EDA-FF in Section 4.21.1 of Multiwfn manual for more information.

Also please note that Mulliken atomic charges represent electrostatic interactions very poorly, please use electrostatic potential fitting charges (e.g. CHELPG, MK) instead, see the EDA-FF example.

I strongly suggest reading my review article about atomic charges to comprehensively understand relevant knowledge: http://sobereva.com/attach/partial_charges_preprint.pdf

pujarini

Member

Registered: 2025-03-22

Posts: 2

Re: Having trouble loading molecular list file in EDA

Thank you very much Dr.Sobereva. That was useful. I was able to work out the EDA. Also I used CHELPG charges for more reliability. Thanks for that input too.