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#1 2019-03-28 09:08:35

rmarchal
Member
Registered: 2019-03-28
Posts: 2

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

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#2 2019-03-28 09:37:43

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

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.

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#3 2019-03-28 09:45:56

rmarchal
Member
Registered: 2019-03-28
Posts: 2

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

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