Multiwfn forum

marta

Member

Registered: 2025-03-11

Posts: 1

Error molden file

Hello,

I am encountering an issue with my .molden.input file. When I attempt to open it in Multiwfn, I get the following error:

Loading various information of the wavefunction
This file is recognized to be generated by ORCA because there is "orca" word in title line. Special treatments are applied...
Loading basis set definition...
All D basis functions are spherical harmonic type
Loading orbitals...
The actual number of Alpha/Beta orbitals read:       795  /       795
Converting basis function information to GTF information...
Back converting basis function information from Cartesian to spherical type...
Generating density matrix...
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source             
Multiwfn           00000000020BE6F3  Unknown               Unknown  Unknown
libc.so.6          00007FFFFEFEB520  Unknown               Unknown  Unknown
Multiwfn           00000000005540FD  Unknown               Unknown  Unknown
Multiwfn           0000000000766C66  Unknown               Unknown  Unknown
Multiwfn           0000000000711218  Unknown               Unknown  Unknown
Multiwfn           00000000008529C5  Unknown               Unknown  Unknown
Multiwfn           0000000000431822  Unknown               Unknown  Unknown
libc.so.6          00007FFFFEFD2D90  Unknown               Unknown  Unknown
libc.so.6          00007FFFFEFD2E40  __libc_start_main     Unknown  Unknown
Multiwfn           0000000000431729  Unknown               Unknown  Unknown

It works for other smaller molecules for which the number of orbitals does not exceed 300, so I suspect the issue is related to the large number of orbitals.

Could you please assist me in resolving this problem?
Kind regards

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,954

Website

Re: Error molden file

Please make sure that you have properly configured running environment according to Section 2.1.2 of Multiwfn manual. Without the configuration, Multiwfn can only utilize very limited memory and must be crash when loading a large wavefunction file.