[molpro-user] A question about second moment in molpro

[Tatiana Korona]

Hi,
This question has been already discussed in the molpro-user list. Have you 
searched the archives?

Best wishes,

Tatiana

On Sun, 6 Dec 2009, Cong Wang wrote:

> Dear everyone,
>
> Hello,
>
> Excuse me, I have a question of the definition of second moment in
> molpro. From the manual
>
> http://www.molpro.net/info/current/doc/manual/node68.html#sec:gexpec
> SM      1       XX, YY, ZZ, XY, XZ, YZ  second moments
>
> Seems the diagonal element is a positive definite quantity, while the
> example on water molecule is negative
>
> http://www.molpro.net/info/current/doc/manual/node69.html
> METHODS     DIP           SMXX          SMYY          SMZZ
> HF        0.82747571   -5.30079792   -3.01408114   -4.20611391
>
> Does the SM mean \sum_I Z_I R_I^2 - \sum_i r_i^2  or  (\sum_I Z_I R_I
> - \sum_i r_i)^2 that counts both nuclei and electron?
>
> Thank you very much
> Best regards
> Cong Wang
>
> Ph. D. Student
> Department of Chemistry
> Laboratory for Instruction in Swedish
> University of Helsinki
> A.I. Virtanens plats 1
> P.O. Box 55
> FI-00014 University of Helsinki
> FINLAND
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>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)