[molpro-user] Fwd: C8 disp coefficient

[Yulia Kalugina]

 Thank you, Tatiana!



Понедельник, 17 июня 2013, 1:11 +02:00 от Tatiana Korona <tania at tiger.chem.uw.edu.pl>:
>Dear Yulia,
>
>First of all, these are not EOM-CCSD calculations, but rather XCCSD 
>dynamic polarizability calculations.
>
>I think that this link from molpro-user can be useful for you
>http://www.molpro.net/pipermail/molpro-user/2005-July/001440.html
>where definitions of Molpro second moments and quadrupole moments are discussed.
>
>Best wishes,
>
>Tatiana
>
>On Sun, 16 Jun 2013, Yulia Kalugina wrote:
>
>>
>
>Dear molpro community,
>
>May be someone could help me with the obtaining of C8_000 dispesion coefficient from EOM-CCSD calculations?
>
>
>Here is an example for N2-N2:
>
>Uning proparator methof of Tatiana Corona we obtain <X;Y>:
>a6633 := 136.6805842; 
>a4433 := 78.70125049; 
>a5533 := 78.70125049; 
>a5633 := -68.34029205;
>a4633 := -68.34029205; 
>a4533 := -10.36095844; 
>a8833 := 97.21710728; 
>a8811 := 70.14620802; 
>a4411 := 57.06216406;
>a5511 := 57.06216406; 
>a4511 := -7.578876794; 
>a6611 := 98.96657460; 
>a5611 := -49.48328727;
>a4611 := -49.48328727;
>as i understand, a6633=<zz,zz;zz> (for example). 
>here 
>1 - x
>2 - y
>3 - z
>4 - xx
>5 - yy
>6 - zz
>7 - xy
>8 - xz
>9 - yz
>...
>
>
>after, we have an expression for X integrals: 
>X2100=1/4(4*a6633+a4433+a5533-4*a5633-4*a4633+2*a4533)
>X2101 ....
>
>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). 
>C000_8=X2100+2*X2101+2*X2110+4*X2111+2*X2120+4*X2121+X1200+2*X1201+2*X1210+4*X1211+2*X1202+4*X1212
>(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")
>
>May be someone can indicate where is a mistake. For C6 coefficients I have no problems.
>
>I would be very appreciated any help.
>
>Best regards,
>
>Yulia KALUGINA 
>LOMC - Université du Havre 
>25 Rue Philippe Lebon 
>BP 540 - 76 058 Le Havre cedex FRANCE 
>tel:  +33 (0)2 35 21 71 03 
>--------- 
>OS - Tomsk State University 
>36, Lenina av. 634050 Tomsk RUSSIE 
>Mail :  yulia.kalugina at univ-lehavre.fr ,  kalugina at phys.tsu.ru
>
>
>----------------------------------------------------------------------
>
>ICQ Number:  429-874-882
>
>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)


ICQ Number:  429-874-882
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