Re: Issues with EDA

dummy@example.com (sobereva) — Mon, 22 Apr 2024 10:44:27 +0000

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...

Issues with EDA

dummy@example.com (FedeSimo) — Mon, 22 Apr 2024 09:29:59 +0000

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.

Multiwfn forum / Issues with EDA

Re: Issues with EDA

Issues with EDA