Multiwfn forum

ripes

Member

Registered: 2023-03-07

Posts: 9

error reading orca6 .gbw files

Dear developers,

I'm having a problem opening Orca 6 .gbw files. I get the error:

Running: C:\orca5\orca_2mkl.exe "C:\Users\Rino\Desktop\wat\tda_orca6" -molden > NUL
[file orca_tools/Tool-GTO-Bases/basissets.cpp, line 737]: Wrong number of basis-sets stored!
Error: orca_2mkl conversion failed!

The same exact outputs generated by Orca 5 are properly opened, instead. I am using the latest version (3.8, Jan 2026).

Any help is welcome!

This is the test input file for Orca:

! CAM-B3LYP def2-SVP RIJCOSX TightSCF
%PAL NPROCS 32 END
%TDDFT
  NROOTS 4
  TDA TRUE
END

# test

*xyz 0 1
O 0. 0. 0.
H 0.758 0. 0.504
H 0.758 0. -0.504
*

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,182

Website

Re: error reading orca6 .gbw files

Because your .gbw file was generated by ORCA 6, you must set "orca_2mklpath" in settings.ini of Multiwfn to the orca_2mkl in ORCA 6 folder.
orca_2mkl of ORCA 5 is incompatible with .gbw file of ORCA 6.

ripes

Member

Registered: 2023-03-07

Posts: 9

Re: error reading orca6 .gbw files

Thanks, it worked and was indeed a silly question