Hello!
I faced with the problem in exporting the wavefunction with molden_write. With DFT methods it’s OK, but with MP2 or CCSD(T) the occupancies of the core and valence orbitals in .molden file are zeroes. The Multiwfn program is not able to generate topology paths from file like this. It is needed to set the occupancy numbers to 1 manually.
The quick example is coming:
molecule {
H
H 1 1.0
}
set basis DZ
E, wfn = energy('mp2', return_wfn=True)
molden(wfn)
and the output .molden file is not correct:
[MO]
Sym= Ag
Ene= -0.5236851885
Spin= Alpha
Occup= 0.0000
1 0.273617115565
2 0.341877709082
3 0.273617115565
4 0.341877709082
Sym= B1u
Ene= 0.1851190448
Spin= Alpha
Occup= 0.0000
1 0.161697299698
2 1.177136553097
3 -0.161697299698
4 -1.177136553097
Sym= Ag
Ene= 0.9925049243
Spin= Alpha
Occup= 0.0000
1 0.907971691314
2 -0.729682710190
3 0.907971691314
4 -0.729682710190
Sym= B1u
Ene= 1.2409694441
Spin= Alpha
Occup= 0.0000
1 1.009221757032
2 -1.227081532562
3 -1.009221757032
4 1.227081532562
All occupancies are zeroes.