From NWChem
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| 11:50:37 AM PDT - Sat, Sep 3rd 2011 |
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Hi Bert!
It seems that the problem is that for mbpt2 the code is not able to do response properties or calculations for the dipole moment. I think you mentioned in your first answer in the forum that response properties are available for MBPT and CC calculations. So I am not sure if I have a mistake in my input, if the calculation is available in general. The input file for the job is:
start LiF
memory total 2500 mb
geometry
symmetry c1
Li 0 0 0.00
F 0 0 1.56
end
basis spherical
Li library cc-pvtz
F library cc-pvtz
end
tce
freeze core
MBPT2
io ga
2eorb
dipole
tilesize 16
end
set tce:lineresp T
set tce:afreq 0.000
set tce:respaxis T T T
mp2
freeze core
end
task mp2 optimize
task mp2 freq numerical
task tce energy
tce
freeze core
ccsd(t)
io ga
2eorb
dipole
tilesize 16
end
task tce energy
The MP2 part is running fine and is giving the SCF and SCF+MP2 dipole moments. If you perform mbpt2 calculations in tce it does not seem to perform any calculations of the dipole moment or polarizability. Only the SCF part is given in the output (agrees with the results of the MP2 routine). On the other hand similar settings produce the desired output for CCSD(T) calculations (by the way I do not understand why the CCSD(T) results for the dipole moment or worse than the MP2 results.).
If you wish I could send you see output file.
Best wishes and thanks in advance
Sven
P.S.: Tried to email you this file but I am not sure if it worked, since a error occurred every time I tried to email. Consequently I am posting it here as well.
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