Calculation of dynamic polarizabilities of He, H2, Ne, HF, H2O, NH3, and CH4 with MC-SCF wave functions

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Abstract
In order to calculate frequency dependent polarizabilities, time dependent perturbation theory for MC‐SCF wave functions has been used and a significant part of the correlation contribution is accounted for. Explicit formulas for the coefficients of the system of linear equations to be solved have been given. The results reported for α(ω) of He, H2, Ne, HF, H2O, NH3, and CH4 show that in the case of the two electron systems excellent results can be obtained and that in the case of the ten electron systems with 45‐configuration wave functions about 80% of the correlation contribution for ω=0 have been included. The absolute accuracy for the latter case is in the range of 4% to 9.5%. For large ω values the experimental polarizability increases slightly more than the calculated values.

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