Andrzej J. Sadlej

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We report on the development and testing of large polarized basis sets (LPolX, where X is the element symbol) for accurate calculations of linear and nonlinear electric properties of molecules. The method used to generate LPolX sets is based on our studies of the analytic dependence of Gaussian functions on external time-independent and time-dependent(More)
We have carried out extensive studies on the basis set dependence of the calculated specific optical rotation (OR) in molecules at the level of the time-dependent Hartree-Fock and density functional approximations. To reach the limits of the basis set saturation, we have devised an artificial model, the asymmetrically deformed (chiral) methane (CM)(More)
Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the so-called polarized basis sets without any major deterioration of the computed data for molecular dipole moments, dipole polarizabilities, and related electric properties of molecules.(More)
The accuracies of the calculated vibrational frequencies and Raman intensities given by two new, highly compact Pol-type basis sets, Z2PolX and Z3PolX, have been determined and compared to the 6-31G(d), PolX, and aug-cc-pVTZ basis sets. Calculation of accurate Raman intensities has previously required large basis sets, but the ZmPolX basis sets are smaller(More)
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