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

[Cong Wang]

Dear Dr. Korona,

  Many thanks for your help. I found the definition at

http://www.molpro.net/pipermail/molpro-user/2005-July/001440.html

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

2009/12/6 Tatiana Korona <tania at tiger.chem.uw.edu.pl>:
> 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
>> _______________________________________________
>> Molpro-user mailing list
>> Molpro-user at molpro.net
>> http://www.molpro.net/mailman/listinfo/molpro-user
>>
>
> 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)
>