I first used B3LYP 6-311G++(2d,2p) by GAMESS to optimize HF, and then used NWCHEM7.0.0, GAMESS and Dalton2016.2 to calculate the hyperpolarizability of HF.
The NWCHEM input is
echo
start
memory stack 5500 mb heap 1500 mb global 7000 mb
geometry units angstroms print xyz
symmetry c2v
H 0 0 -0.04648
F 0 0 0.87623
end
basis spherical
* library d-aug-cc-pVDZ
end
scf
singlet
rhf
thresh 1.0e-8
end
tce
scf
ccsd
maxiter 1000
thresh 1.0e-9
io ga
2eorb
2emet 13
tilesize 28
attilesize 40
end
set tce:lineresp T
set tce:leftresp T
set tce:respaxis T T T
set tce:afreq 0.0 0.0656
set tce:bfreq 0.0 0.0656
task tce energy
NWCHEM gives
CCSD Lambda Response polarizability / au
Frequency = 0.0000000 / au
Wavelength = Infinity / nm
beta(Z,Z,Z) = 9.739286463 / au
...
CCSD Lambda Response polarizability / au
Frequency = -0.0656000 / au
Wavelength = -694.5633079 / nm
...
CCSD Quadratic Response
Static Hyperpolarizability Why still called static?
-----------------------------------------------
beta(Z,Z,Z) = 8.461760589 / au
The original NWCHEM QA test using the following geometry
symmetry c2v
H 0 0 0
F 0 0 1.7328795 in terms of a.u.
gives
CCSD Quadratic Response
Static Hyperpolarizability
-----------------------------------------------
...
beta(Z,Z,Z) = 8.630759039 / au
1 H 1.0000 0.00000000 0.00000000 -1.55959155
2 F 9.0000 0.00000000 0.00000000 0.17328795
Dalton2016.2 using the same basis set and c2v symmetry gives
ZDIPLEN (unrel.) -0.0000 ZDIPLEN (unrel.) 0.0000 ZDIPLEN (unrel.) 0.0000 8.8915460
-0.1312 0.0656 0.0656 9.7304868
GAMESS HF gives using basis set accdz and c2v symmetry
Beta tensor [in au]( -0.131200; 0.065600, 0.065600)
x y z
...
zz. -0.000000 -0.000000 -10.171063
Reference Frequency-dependent hyperpolarizability of hydrogen fluoride gives
static beta(z,z,z)=-8.058
SHG beta(z,z,z)=-9.430 at Re=1.7328 a.u.
Very Best Regards!
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