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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".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)
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