Molcas Forum

wingsofephemera

Member

Registered: 2019-10-11

Posts: 10

[SOLVED] Symmetry label of multipole moment 1 (MLTPL 1) aka dip. mom.

Hi all,

I'm looking at dipole moment AO integrals read from rdone, for a D2h point group system, the symmetry label numbering seemed very strange.
Say if we use the numbering of

Ag | B3u | B2u | B1g | B1u | B2g | B3g | Au

as

1 | 2 | 3 | 4 | 5 | 6 | 7 | 8

, this is also what OpenMolcas uses.

The three components (xyz) of dipole moment operators are in B3u(x), B2u(y), B1u(z). Then supposedly the symmetry labels outputted (the last arg from rdone) are 2, 3, and 5, however, what's been outputted are in fact 2, 4, and 16.

So my question is, what's the reasoning behind 2, 4 and 16?

Is my understanding wrong?

If so please correct me, it is much appreciated.

Thanks very much in advance!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: [SOLVED] Symmetry label of multipole moment 1 (MLTPL 1) aka dip. mom.

Could it be a bit flag? i.e. y = 2^(x-1). Replace x with 2,3,5 and you get y = 2,4,16.

wingsofephemera

Member

Registered: 2019-10-11

Posts: 10

Re: [SOLVED] Symmetry label of multipole moment 1 (MLTPL 1) aka dip. mom.

Could it be a bit flag? i.e. y = 2^(x-1). Replace x with 2,3,5 and you get y = 2,4,16.

That's it! That is the reasoning, I can't thank you enough Ignacio, you've helped me so many times.