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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 4:09:32 PM PDT - Fri, Sep 2nd 2011 |
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Can you send me the input deck.
Bert
Quote: Aug 29th 2:51 pmHi Bert!
Thanks for you fast response.
I have performed some test calculations for LiF again. The geometry is optimized using the MP2 routine. For the MP2 calculations the polarizabilities are not available using the MP2 routine but the dipole moments are. The result is a dipole moment of -2.424 a.u. (called SCF+MP2 in the output file). For the same geometry the TCE single point calculation results in a value of 2.780 a.u. . The former value
is much closer to the experimental result (2.472 a.u.) obtained by Stark-modulated MW spectroscopy (J. Chem. Phys. 38 1203 1963). Therefore I wondered what the difference between the two routines might be?
Best wishes
Sven |
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