Optimization
To get geometries optimizing with the method B3LYP/6-311G+(d,p)
Energies with XYG3
In the original paper the values functional was parametrized to be used with a certain basis set and geometry
ie.
XYG3/6-311+G(3df,2p)//B3LYP/6-311G+(d,p) (XYG3 uses the orbital from B3LYP/6-311+G(3df,2p))
Example of a single point calculation:
START
echo
GEOMETRY
C .080319 .620258 .000000
N .080319 -.568095 .000000
H -1.044148 .255121 .000000
END
basis "ao basis" spherical
C library "6-311++G(3df,3pd)"
N library "6-311++G(3df,3pd)"
H library "6-311G"
H P
1.5000000 1.0000000
H P
0.3750000 1.0000000
end
# get B3LYP orbitals
dft
xc b3lyp
vectors output b3lyp.movecs
grid fine
end
task dft
dft
xc hfexch 0.8033 slater 0.1967 \
becke88 nonlocal 0.2107 \
mp2 0.3211 lyp 0.6789
dftmp2
vectors input b3lyp.movecs
noscf
end
mp2
end
task mp2
Energy DFT+MP2: -93.347727538821
Thermochemistry
For ZPE, H, S: perform vibrational analysis with B3LYP/6-311G+(d,p), with scaled normal mode frequencies by 0.9877
Add this line to the input file
set vib:scalefreq 0.9877
References
Zhang, Y.; Xu, X.; Goddard, W. A. Proc. Natl. Acad. Sci. U.S.A. (2009) 106, 4963–4968.
http://www.pnas.org/content/106/13/4963.full
Vázquez-Mayagoitia, A; Sherrill, C. D.; Aprà, E.; Sumpter, B. G. J. Chem. Theory Comput. (2010) 6 727-734.