I use the specific GAMESS input making software waMacMolPlt to redraw the molecule, then use mp2 and 6-311G++(2d,2p) to find the following equilibrium geometry of HF having c2v geometry
F 9.0 0.0000000000 0.0000000000 0.1048050057
H 1.0 0.0000000000 0.0000000000 -0.8135350057
With GAMESS
...
Beta tensor [in au]( -0.000000; 0.000000, 0.000000)
x y z
zx. 0.704144 -0.000000 -0.000000
zz. -0.000000 -0.000000 9.926728
Beta tensor [in au]( -0.131200; 0.065600, 0.065600)
x y z
xz. 0.848328 -0.000000 -0.000000
zx. 0.679234 -0.000000 -0.000000
zz. -0.000000 -0.000000 10.603235
The above reference gives (calculated)
SHG beta(zzz)=-9.430 beta(zxx)=-1.107 beta(xzx)=-1.276
static beta(zzz)=-8.722,-8.750 beta(zxx)=-1.045,-1.102
one indexed data there:static beta(zzz)=-9.838, beta(zxx)=-0.802
SCF:beta(zzz)=-8.808, beta(zxx)=-0.434
DALTO2016.2 gives
+---------------------------------------------------------------------------------------+
! FINAL CCSD RESULTS FOR THE FIRST HYPERPOLARIZABILITIES !
+---------------------------------------------------------------------------------------+
A operator B operator C operator property
ZDIPLEN (unrel.) -0.0000 ZDIPLEN (unrel.) 0.0000 ZDIPLEN (unrel.) 0.0000 -8.6941344
-0.1312 0.0656 0.0656 -9.5090740
NWCHEM7.0.0 gives
CCSD Quadratic Response
Static Hyperpolarizability
-----------------------------------------------
beta(Z,X,X) = -0.770738651 / au
beta(Z,Z,Z) = -9.518810663 / au
CCSD Lambda Response polarizability / au
Frequency = -0.0656000 / au
Wavelength = -694.5633079 / nm
CCSD Quadratic Response
Static Hyperpolarizability
-----------------------------------------------
beta(X,Z,X) = -0.581141625 / au
beta(Z,X,X) = -0.581141625 / au
beta(Z,Z,Z) = -8.275124709 / au
Reference Ab initio variational calculation of dynamic polarizabilities and hyperpolarizabilities I. Polarizability and quadratic hyperpolarizability of water, carbon monoxide and hydrogen fluoride gives the transformed experimental beta parallel of -5.45 at 694 nm, i.e., from reference Measurements of second- and third-order nonlinear polarizabilities for HF and HCI .
Dalton2016.2 HF gives, using d-aug-cc-pv-dz,
B-freq = 0.065600 C-freq = 0.065600 beta(Z;Z,Z) = -8.06145767
B-freq = 0.065600 C-freq = 0.065600 beta(Z;X,X) = 0.11285876
B-freq = 0.065600 C-freq = 0.065600 beta(X;Z,X) = -0.00022904
beta parellel=-1/5(3*8.06146-2*0.112859+4*0.00022904)=-4.79
GAMESS gives
beta parellel=-1/5(3*10.603235+2*0.679234+4*0.848328)=-7.31
NWCHEM7.0.0 gives
beta parallel-1/5(3*8.275+2*0.5811+4*0.5811)=-5.66
Beta parallel is calculatd baseed on Prof. Jorgensen's article Frequency dependent hyperpolarizability of hydrogen fluoride.
I am trying to repeat this for HF and calculate this organic molecules in solutions.
Very Best Regards!
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