Hi, nwchem developers.
I've try to use VSXC (an Voorhis and Scuseria’s kinetic-energy-dependent exchange–correlation) DFT-functional,
I find in http://nwchemgit.github.io/index.php/Release66:Density_Functional_Theory_for_Molecules#Combi...
Table of available Exchange (X) and Correlation (C) functionals. GGA is the Generalized Gradient Approximation, and Meta refers to Meta-GGAs. The column 2nd refers to second derivatives of the energy with respect to nuclear position.
there are three functionals
Keyword X C GGA Meta Hybr. 2nd Ref.
vsxc * * N [39]
xvsxc * * N [39]
cvsxc * * N [39]
so my input:
title "anthracene def2-SVP DFT geometry optimization"
geometry
symmetry D2h
H -4.590 1.250 0.000
H -4.590 -1.250 0.000
C -3.637 -0.700 0.000
C -3.637 0.700 0.000
H -2.425 -2.500 0.000
C -2.425 -1.400 0.000
H -2.425 2.500 0.000
C -2.425 1.400 0.000
C -1.212 -0.700 0.000
C -1.212 0.700 0.000
H 0.000 -2.500 0.000
C 0.000 -1.400 0.000
H 0.000 2.500 0.000
C 0.000 1.400 0.000
C 1.212 -0.700 0.000
C 1.212 0.700 0.000
H 2.425 -2.500 0.000
C 2.425 -1.400 0.000
H 2.425 2.500 0.000
C 2.425 1.400 0.000
C 3.637 -0.700 0.000
C 3.637 0.700 0.000
H 4.590 1.250 0.000
H 4.590 -1.250 0.000
end
basis spherical
H library def2-SVP
C library def2-SVP
end
dft
xc vsxc
end
driver
xyz
end
task dft optimize
but I've got an issue:
xc [acm],
[b3lyp ],
[beckehandh],
[HFexch ],
[becke88 ],
[lyp ],
[perdew81 ],
[perdew86 ],
[perdew91 ],
[pw91lda ],
[slater ],
[vwn_1 ],
[vwn_2 ],
[vwn_3 ],
[vwn_4 ],
[vwn_5 ],
[vwn_1_rpa ],
[hcth ],
[becke97 ],
[becke97-1 ],
[cpbe96 ],
[xpbe96 ],
[gill96 ],
[xperdew91 ],
[xhcth ],
[xbecke97 ],
[xbecke97-1],
[chcth ],
[cbecke97 ],
[cbecke97-1],
[hcth120 ],
[hcth147 ],
[becke98 ],
[pbe0 ],
[becke97gga],
[hcth407 ],
[hcthp14 ],
[optx ],
[optc ],
[becke97-2 ],
[mpw91 ]
************************* too many lines
[mvs ],
------------------------------------------------------------------------
xc_input: invalid format 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :.
37: xc vsxc
any suggestion?
Best regards, Vladimir.
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