[molpro-user] two bugs/bugettes in MOLPRO

[Gershom (Jan) Martin]

Hi,

I believe I just hit onto two bugs/bugettes in Molpro

(a) the def2-QZVPP basis set in $MOLPRO/lib/def2-nzvpp-orb.libmol appears to have near-duplicate polarization exponents for iodine:

I f def2-QZVP def2-QZVPP : 6 0
 F. Weigend, F. Furche, R. Ahlrichs: JCP 119, 12753 (2003); K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg: JCP 119, 11113 (2003)
6.42536136        2.178             0.5878            0.5865            0.25              0.2494
I g def2-QZVP def2-QZVPP : 2 0
 F. Weigend, F. Furche, R. Ahlrichs: JCP 119, 12753 (2003); K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg: JCP 119, 11113 (2003)
0.4739            0.473

This looks like the product of a wonky basis set format conversion filter? Fortunately this is pretty easy to fix by replacing the above lines  by

I f def2-QZVP def2-QZVPP : 4 0
 F. Weigend, F. Furche, R. Ahlrichs: JCP 119, 12753 (2003); K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg: JCP 119, 11113 (2003)
6.42536136        2.178             0.5878            0.25
I g def2-QZVP def2-QZVPP : 1 0
 F. Weigend, F. Furche, R. Ahlrichs: JCP 119, 12753 (2003); K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg: JCP 119, 11113 (2003)
0.4739


(b) More seriously (but fairly easy to fix) the DFT-D3 module has an issue with ECPs. dftd3 calls subroutine rdcoord2 in $MOLPRO/sapt/dftd3 to read coordinates and elements. Unfortunately, rdcoord2 pulls the charges from array "charg" in common/cgeom rather than converting atname to atomic numbers. This makes no difference in all-electron calculations, but obviously creates problems if using something ECP-based, such as (say) cc-pVTZ-PP or def2-QZVP.  Somehow, substituting dispersion parameters of manganese for bromine or iodine doesn't yield terribly sensible dispersion corrections ;-)

The solution is, instead of reading the charges verbatim from "charg", to change rdcoord2 in $MOLPRO/sapt/dftd3 to instead feed the element names in array atname in common/cgeom to the subroutine elem(key1,natomnum) for conversion.

Best regards
Jan Martin

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