| 9:02:16 PM PDT - Sun, Apr 5th 2020 |
|
The aug-cc-pvdz CCSD calculation of beta(ZZZ) of HF using DALTON2016.2 and NWCHEM7.0.0 can give around -11.795a.u., and around -13.501a.u., respectively. NWCHEM 7.0.0 can give chi(parallel) around -4.53*10^-32 esu, close to the experimental value -4.70*10^-32 esu., but with d-aug-cc-pvdz, CCSD in NWCHEM7.0.0 only gives that of around-2.88*10^-32 esu.
No obvious changes caused by the employment of aug-cc-pvdz instead of d-aug-cc-pvdz using Dalton2016.2 and accd instead of accdc using GAMESS.
The optimization of an HF dimer with 6-311G++(2d,2p) and mp2 using GAMESS can give five additional hyper-Raman peaks and all around zero beta(zzz)es.
With HF Dalton2016.2 gives chi(parallel) around -3.58*10^-32 esu. , and GAMESS gives that around -3.68*10^-32 esu.
I have used Monte Carlo search with mini basis set first, then used b3lyp and 6-31G+(d) to optimize all-trans retinal, which is not easy to be optimized, and used HF to do Hessian analysis, obtaning its Thz spectra.
Very Best Regards!
|
|
|