Multiwfn forum

FedeSimo

Member

Registered: 2024-04-22

Posts: 1

Issues with EDA

Good morning,
After reading the articles "A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory ", I decided to follow the sobEDA method as described. However, I am encountering some issues. I don't have access to G16 and I am using ORCA instead. My aim is to utilize the script to have Multiwavefunction generate Gaussian input files and then convert them into ORCA input files. To do this, I started with the water tetramer example. However, after executing the bash script, I encountered the following error:

Number of fragments: 4
Valore di $multi: 1
0000000   1  \n
0000002

Charge and spin multiplicity of fragment 1: 0 1
Indices of atoms in fragment 1: 1-3
Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf)
forrtl: severe (64): input conversion error, unit -5, file Internal List-Directed Read
Image              PC                Routine            Line        Source             
Multiwfn           0000000001EB474B  Unknown               Unknown  Unknown
Multiwfn           0000000001EE0B5E  Unknown               Unknown  Unknown
Multiwfn           0000000001EDF885  Unknown               Unknown  Unknown
Multiwfn           00000000007CAF66  Unknown               Unknown  Unknown
Multiwfn           0000000000430922  Unknown               Unknown  Unknown
libc.so.6          00007240E0A29D90  Unknown               Unknown  Unknown
libc.so.6          00007240E0A29E40  __libc_start_main     Unknown  Unknown
Multiwfn           0000000000430829  Unknown               Unknown  Unknown
cat: fragment.gjf: File o directory non esistente
grep: fragment1.out: File o directory non esistente
grep: fragment1.out: File o directory non esistente
grep: fragment1.out: File o directory non esistente
grep: fragment1.out: File o directory non esistente
(standard_in) 1: syntax error
grep: fragment1.out: File o directory non esistente
(standard_in) 1: syntax error
(standard_in) 1: syntax error
Energy components of fragment 1:
E_tot =  Hartree
E_T =  Hartree
E_els =  Hartree
E_x =  Hartree
E_c =  Hartree
E_disp = 0 Hartree
Valore di $multi: 1
0000000   1  \n
0000002

Could you please help me with this issue? Is this the correct approach to perform EDA with ORCA? Thank you in advance for your assistance.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Issues with EDA

I am sorry that currently there is no implementation of sobEDA in combination with ORCA. The sobEDA shell script utilizes many unique features in Gaussian, which are not easily replaced by ORCA...