I tried to use tm2molden followed by Molden2AIM
Unfortunately the 2nd program claims that sum of occupations is wrong in molden-file generated with tm2molden.
Here example for CO2
tm2molden
tm2molden : TURBOMOLE V7.3 ( 22118 ) 1 Jul 2018 at 20:38:15
Copyright (C) 2018 TURBOMOLE GmbH, Karlsruhe
+--------------------------------------------------+
| Atomic coordinate, charge and isotop information |
+--------------------------------------------------+
atomic coordinates atom charge isotop
0.00000000 0.00000000 0.00000000 c 6.000 0
0.00000000 0.00000000 2.21970934 o 8.000 0
0.00000000 0.00000000 -2.21970934 o 8.000 0
center of nuclear mass : 0.00000000 0.00000000 0.00000000
center of nuclear charge: 0.00000000 0.00000000 0.00000000
+--------------------------------------------------+
| basis set information |
+--------------------------------------------------+
we will work with the 1s 3p 5d 7f 9g ... basis set
...i.e. with spherical basis functions...
type atoms prim cont basis
---------------------------------------------------------------------------
c 1 24 14 def-SV(P) [3s2p1d|7s4p1d]
o 2 24 14 def-SV(P) [3s2p1d|7s4p1d]
---------------------------------------------------------------------------
total: 3 72 42
---------------------------------------------------------------------------
total number of primitive shells : 24
total number of contracted shells : 18
total number of cartesian basis functions : 45
total number of SCF-basis functions : 42
symmetry group of the molecule : d6h
the group has the following generators :
c6(z)
c2(x)
mirror plane sigma(xy)
24 symmetry operations found
there are 12 real representations :
a1g a2g b1g b2g e1g e2g a1u a2u b1u b2u e1u e2u
maximum number of shells which are related by symmetry : 2
ENTER NAME OF MOLDEN INPUT FILE (DEFAULT: molden.input):
mo occupation :
irrep mo's occupied
a1g 10 4
a2g 0 0
b1g 0 0
b2g 0 0
e1g 4 1
e2g 2 0
a1u 0 0
a2u 8 3
b1u 0 0
b2u 0 0
e1u 5 1
e2u 1 0
number of basis functions : 42
number of occupied orbitals : 11
MOs are in ASCII format !
reading orbital data $scfmo from file mos
orbital characterization : scfconv=6
all orbitals will be included in the transformation
number of non-frozen orbitals : 42
number of non-frozen occupied orbitals : 11
WRITE DATA GROUPS [GTO] AND [MO] (BASIS SET AND MOLECULAR ORBITAL DATA) TO
molden.input (Y/N, DEFAULT: Y)?
...
Wrote data groups [Title] and [Atoms] to molden.input
Wrote data groups [GTO] and [MO] to molden.input
Wrote data groups [FREQ], [INT], [FR-COORD], and [FR-NORM-COORD] to molden.input
Wrote data groups [GEOCONV] and [GEOMETRIES] to molden.input
...
tm2molden ended normally
end then the Molden2AIM
./molden2aim.exe
*****************************************************************************
* Molden2AIM *
Version 4.3.0, 02/09/2019
It converts the format from MOLDEN to AIM-WFN, AIM-WFX, and NBO-47.
*****************************************************************************
...
Type in the MOLDEN/GABEDIT file name within 50 characters:
(extension mol/mold/molden/gab can be omitted; default: MOLDEN)
> molden.input
The MOLDEN/GABEDIT file molden.input has been found.
_____________________________________________________________________________
>>> Cartesian basis functions are used.
>>> SUMMARY
Number of atoms: 3
Maximum angular momentum: 2
Number of primitive Cartesian functions: 75
Number of contracted Cartesian functions: 45
Number of primitive spherical functions: 72
Number of contracted spherical functions: 42
Number of orbitals to be printed: 11
=============================================================================
...
A NBO 47 file is generated successfully!
File Name = molden.47
Do you want to check the *.47 file? ([Yes] / No)
> Yes
Reading overlap matrix...
Reading density matrix...
Sum of MO Occupancies = 22.0000000000
Analytically integrated number of electrons = 21.8483236278
Difference = 0.1516763722
Difference per atom = 0.0505587907
### Warning! Normalization check failed.
=============================================================================
NBO7 generates then the same error on the FILE47
gennbo.i8.exe molden.47
*********************************** NBO 7.0 ***********************************
N A T U R A L A T O M I C O R B I T A L A N D
N A T U R A L B O N D O R B I T A L A N A L Y S I S
************************ ************************
(c) Copyright 1996-2018 Board of Regents of the University of Wisconsin System
on behalf of the Theoretical Chemistry Institute. All rights reserved.
Cite this program [NBO 7.0.2 (2-Jan-2019)] as:
NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed,
J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou,
C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute,
University of Wisconsin, Madison, WI (2018)
/NLMO / : Form natural localized molecular orbitals
/BNDIDX / : Print bond indices based on the NAO density matrix
Job title: Molden2AIM, Version 4.3.0 (02/09/2019) Time: Sat Jun 29 1
Invalid density: Tr(P*S) = 21.84832 is not an integer number of electrons
NBO analysis completed in 0.02 CPU seconds (0 wall seconds)
Maximum scratch memory used by NBO was 40000 words (0.31 MB)
Maximum scratch memory used by GENNBO was 1332 words (0.01 MB)