Molcas Forum

rmarchal

Member

Registered: 2019-03-28

Posts: 3

How is the Electronic Quadrupole is printed in Molcas

Dear Molcas users and developper

I would like to extract the Electronic Quadrupole matrice from a LOPROP calculation for post-treatment purpose.

However, when I use the LOPROP module, only 6 values are printed (this I can understand). However, I don’t know in which order to read is (please see below an example):

If the result from LOPROP is the following:
Electronic Quadrupole
-0.50892350 -0.00000000 -0.02153742 -0.46418867 -0.00000000 -0.47967590

Should I interpret it as the following matrice:
-0.50892350 -0.00000000 -0.02153742
-0.00000000 -0.46418867 -0.00000000
-0.02153742 -0.00000000 -0.47967590

Or as the following one:
-0.50892350 -0.00000000  -0.46418867
-0.00000000 -0.02153742 -0.00000000
-0.46418867 -0.00000000 -0.47967590

Or either an other one.

Can you please help me,

Best regards

Rémi

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: How is the Electronic Quadrupole is printed in Molcas

I would guess they are given in the same order as the "Molecular Multipoles" printed later, i.e., 200, 110, 101, 020, 011, 002, or x^2, xy, xz, y^2, yz, z^2.

rmarchal

Member

Registered: 2019-03-28

Posts: 3

Re: How is the Electronic Quadrupole is printed in Molcas

Thank you for the quick answer.

Indeed, I was betting that it was the case but a just asked it to be sure.

Thank you so much

Rémi