I am trying to output the MP2 density in gaussian cube file format. More specifically, I am trying to reproduce the results of the following Gaussian input file:
- MP2/6-31G** guess=core nosym density=MP2 pop=esp cube=cards cube=frozencore
water001 user i fragm 1
0 1
O 0.000000 0.000000 0.000000
H 0.756950 0.585880 0.000000
H -0.756950 0.585880 0.000000
c:\clp\doc\dens\water001a.den
0 -3.240000 -3.240000 -3.240000
80 0.080000 0.000000 0.000000
80 0.000000 0.080000 0.000000
80 0.000000 0.000000 0.080000
I do not own a gaussian license, therefore I am trying to reproduce this particular calculation using free software. I have tried the following syntax, but the density is slightly different to the original gaussian cube's (while the grid's dimensions are identical). Is there something wrong with the syntax or is it just a matter of different numerical precision/approximations? I have been able to reproduce the exact same result in pcgamess/firefly, but I have no experience with nwchem. Can someone please help me with this?
start molecule
title "water nwchem mp2 density"
charge 0
geometry units angstroms print xyz nocenter noautosym
O 0.00000 0.00000 0.00000
H 0.75695 0.58588 0.00000
H -0.75695 0.58588 0.00000
end
basis Cartesian
* library 6-31G**
end
scf
vectors output molecule.movecs
end
mp2
vectors molecule.movecs
tight
freeze core
vectors output molecule.mp2nos
end
dplot
title "water cube"
vectors molecule.mp2nos
limitxyz
-3.24 3.08 79
-3.24 3.08 79
-3.24 3.08 79
gaussian
where grid
output water.cube
end
task scf
task mp2 gradient
task dplot
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