Molcas Forum

jiang663

Member

Registered: 2022-03-01

Posts: 5

About molden file: spherical d function to cartesian d function

Hi, Currently I am using Openmolcas to generate molden file (using AUG-CC-PVDZ basis set). However, while generating, the basis set use [5D], indicating the molden file use spherical D function.

[Molden Format]

[N_Atoms]

                   10

[Atoms] (AU)

N1          1      7           0.00604712     -2.18830285     -0.00037795

C2          2      6          -2.11403662     -0.70071045      0.00037795

C3          3      6           2.11781607     -0.68937209      0.00018897

C4          4      6          -1.34359527      1.78541324     -0.00037795

C5          5      6           1.33376870      1.79278317      0.00000000

H6          6      1           0.01133836     -4.09824905     -0.00056692

H7          7      1          -3.97560582     -1.54144960      0.00056692

H8          8      1           3.98410959     -1.51952878      0.00037795

H9          9      1          -2.57720849      3.41360127     -0.00056692

H10        10      1           2.55831123      3.42777422      0.00000000

[5D]

[Charge] (Mulliken)

However, I want to use [6D], the cartesian D function, in that case, is it available to convert in OpenMolcas? If not, do you have any suggestion on that for conversion? (convert a molden file from 5D to 6D)