Order of the G functions for molden file

[fsmoncadaa]

When writing a molden output, we call the MolecularSystem_changeOrbitalOrder routine

This routine for the G functions seems not to be working properly. For example, when we load the molden file produced by this input

SYSTEM_DESCRIPTION='Molecula de H2O'

GEOMETRY
e-[O] CC-PVQZ 0.000000 0.000000 -0.066575
e-[H] 6-31G 0.000000 0.754175 0.528381
e-[H] 6-31G 0.000000 -0.754174 0.528382
O dirac 0.000000 0.000000 -0.066575
H_1 dirac 0.000000 0.754175 0.528381
H_1 dirac 0.000000 -0.754174 0.528382
END GEOMETRY

TASKS
method = "RHF"
END TASKS

OUTPUTS
moldenFile
END OUTPUTS

Molden computes:
Sum of Mulliken Charges: 0.0201

This number should be zero!

The sum of Mulliken Charges becomes zero if we replace the CC-PVQZ with CC-PVTZ basis. That's why I think the order of the G functions may be incorrect

[jacharrym]

I think the ordering between molden and gamess is different for G. Maybe there is an option to switch format. Or maybe I'm crazy...

[fsmoncadaa]

We have the option to switch from Molden to Gamess ordering. In Gamess we only go up to F functions, following the comments, for molden I'm taking the G ordering from the fchk file needed for Erkale. But this doesn't seem to be the correct order for molden

[jacharrym]

Ah Ok, so then for G we simply never checked the order. Probably we just added a warning

https://www.theochem.ru.nl/molden/molden_format.html

[fsmoncadaa]

Muchas gracias don Jorge!

Definitively the order is wrong

Molden expected format

9G: G 0, G+1, G-1, G+2, G-2, G+3, G-3, G+4, G-4
15G: xxxx yyyy zzzz xxxy xxxz yyyx yyyz zzzx zzzy,
xxyy xxzz yyzz xxyz yyxz zzxy

Current order in the code:
!! Reorder the G functions
!! counter: 0, 1, 2, 3, 4, 5, 6, 7, 8 9, 10, 11, 12, 13, 14
!! Lowdin: XXXX,XXXY,XXXZ,XXYY,XXYZ,XXZZ,XYYY,XYYZ,XYZZ,XZZZ,YYYY,YYYZ,YYZZ,YZZZ,ZZZZ
!! erkale-FCHK: ZZZZ,YZZZ,YYZZ,YYYZ,YYYY,XZZZ,XYZZ,XYYZ,XYYY,XXZZ,XXYZ,XXYY,XXXZ,XXXY,XXXX