<HTML><BODY>Thank you, Tatiana!<br><br><br><br>Понедельник, 17 июня 2013, 1:11 +02:00 от Tatiana Korona <tania@tiger.chem.uw.edu.pl>:<br>
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<div id="style_13714242670000000289_BODY">Dear Yulia,<br>
<br>
First of all, these are not EOM-CCSD calculations, but rather XCCSD <br>
dynamic polarizability calculations.<br>
<br>
I think that this link from molpro-user can be useful for you<br>
<a href="http://www.molpro.net/pipermail/molpro-user/2005-July/001440.html" target="_blank">http://www.molpro.net/pipermail/molpro-user/2005-July/001440.html</a><br>
where definitions of Molpro second moments and quadrupole moments are discussed.<br>
<br>
Best wishes,<br>
<br>
Tatiana<br>
<br>
On Sun, 16 Jun 2013, Yulia Kalugina wrote:<br>
<br>
><br>
<br>
Dear molpro community,<br>
<br>
May be someone could help me with the obtaining of C8_000 dispesion coefficient from EOM-CCSD calculations?<br>
<br>
<br>
Here is an example for N2-N2:<br>
<br>
Uning proparator methof of Tatiana Corona we obtain <X;Y>:<br>
a6633 := 136.6805842; <br>
a4433 := 78.70125049; <br>
a5533 := 78.70125049; <br>
a5633 := -68.34029205;<br>
a4633 := -68.34029205; <br>
a4533 := -10.36095844; <br>
a8833 := 97.21710728; <br>
a8811 := 70.14620802; <br>
a4411 := 57.06216406;<br>
a5511 := 57.06216406; <br>
a4511 := -7.578876794; <br>
a6611 := 98.96657460; <br>
a5611 := -49.48328727;<br>
a4611 := -49.48328727;<br>
as i understand, a6633=<zz,zz;zz> (for example). <br>
here <br>
1 - x<br>
2 - y<br>
3 - z<br>
4 - xx<br>
5 - yy<br>
6 - zz<br>
7 - xy<br>
8 - xz<br>
9 - yz<br>
...<br>
<br>
<br>
after, we have an expression for X integrals: <br>
X2100=1/4(4*a6633+a4433+a5533-4*a5633-4*a4633+2*a4533)<br>
X2101 ....<br>
<br>
But when I use the formula for C8 isotropic coefficient, I have not obtained correct results (I obtain 4775 instead of correct value around 2500). <br>
C000_8=X2100+2*X2101+2*X2110+4*X2111+2*X2120+4*X2121+X1200+2*X1201+2*X1210+4*X1211+2*X1202+4*X1212<br>
(Ref. J Comput Chem 32: 279–290, 2011 : "Long-Range Interaction for Dimers of Atmospheric Interest: Dispersion, Induction and Electrostatic Contributions for O2–O2, N2–N2 and O2–N2")<br>
<br>
May be someone can indicate where is a mistake. For C6 coefficients I have no problems.<br>
<br>
I would be very appreciated any help.<br>
<br>
Best regards,<br>
<br>
Yulia KALUGINA <br>
LOMC - Université du Havre <br>
25 Rue Philippe Lebon <br>
BP 540 - 76 058 Le Havre cedex FRANCE <br>
tel: +33 (0)2 35 21 71 03 <br>
--------- <br>
OS - Tomsk State University <br>
36, Lenina av. 634050 Tomsk RUSSIE <br>
Mail : <a href="sentmsg?compose&To=yulia.kalugina@univ%2dlehavre.fr">yulia.kalugina@univ-lehavre.fr</a> , <a href="sentmsg?compose&To=kalugina@phys.tsu.ru">kalugina@phys.tsu.ru</a><br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
ICQ Number: 429-874-882<br>
<br>
Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/staff/tania/index.html</a><br>
Quantum Chemistry Laboratory<br>
University of Warsaw<br>
Pasteura 1, PL-02-093 Warsaw, POLAND<br>
<br>
<br>
`The man who makes no mistakes does not usually make anything.'<br>
Edward John Phelps (1822-1900)<br>
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<br>ICQ Number: 429-874-882<br></BODY></HTML>