Dielectric Properties at MP2 and CCSD(T) level of theory


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Forum Vet
9:57:35 AM PDT - Wed, Aug 24th 2011
Hi Sven,

As started in the properties section of the manual, the properties defined there are only available for SCF and DFT. We do however have MP2 and CCSD(T) response properties. Those can be accessed from TCE, see http://nwchemgit.github.io/index.php/TCE#TCE_Response_Properties for details.

Thanks,

Bert



Quote: Aug 23rd 11:41 am
Hi NWChem Users and Developers!

I am trying to perform some test calculations using LiF as a test case. I try to calculate
the static polarizability and electric dipole moment at the MP2/cc-pVTZ and CCSD(T)/cc-pVTZ level
of theory, respectively, by requesting

property
 response 1 0.0

 dipole
end

For DFT and HF calculations the code (v6.0 by the way) produces the desired output
but for MP2 and CCSD(T) following error occurs
number of frequencies:     1

frequency in a.u.:  0.0000000E+00

Perturbing field: electric

Using Dipole Length Gauge



 movecs_read_header: failed to open ./ IERR =                    21

------------------------------------------------------------------------

hnd_vec_read: failed to read header      911

Does someone have an idea what the problem might be?

Thanks in advance

Sven