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Abstract
A new approach that allows for the calculation of interaction-induced properties exclusively from the properties of monomers is presented. The method is derived in the spirit of the symmetry-adapted perturbation theory (SAPT). The interaction-induced property is presented in the first order of the molecular interaction operator, including the exchange effects. Test calculations of the interaction induced dipole moment were carried out for a number of small nonpolar and polar atomic and molecular dimers. The numerical results show that the analytical first-order corrections proposed in this paper reproduce the finite-field treatment of the first-order corrections of SAPT. Compared to supermolecular approaches, the performance of the finite-field SAPT (up to the second order) constitutes an insightful alternative for calculations of interaction-induced properties.
Supplementary materials
Title
Result interaction-induced dipole moments
Description
This file contains computational results for tested molecular systems, including interaction-induced dipole moments. The CSV columns are:
- `System`: Molecular system studied.
- `R`: Intermolecular separation (bohrs).
- `Theta`: Angle parameter (degrees).
- `Component`: Vector component of interaction-induced dipole moment.
- `Nuclear`: Nuclear dipole moment of a dimer.
- `propSAPT X1_pol,r`, `propSAPT X1_exch,r`, `propSAPT total`: Dipole moment from propSAPT.
- `FF-SAPT X1_pol`, `FF-SAPT X1_exch`, `FF-SAPT X2_ind`, `FF-SAPT X2_exch-ind`, `FF-SAPT X2_disp`, `FF-SAPT X2_exch-disp`, `FF-SAPT total`: Dipole moment from FF-SAPT.
- `propSAPT(DFT) X1_pol,r`, `propSAPT(DFT) X1_exch,r`, `propSAPT(DFT) total`: Dipole moment from propSAPT(DFT).
- `FF-SAPT(DFT) X1_pol`, `FF-SAPT(DFT) X1_exch`, `FF-SAPT(DFT) X2_ind`, `FF-SAPT(DFT) X2_exch-ind`, `FF-SAPT(DFT) X2_disp`, `FF-SAPT(DFT) X2_exch-disp`, `FF-SAPT(DFT) total`: Dipole moment from FF-SAPT(DFT).
- `HF`: Dipole moment from supermolecular HF.
- `PBE0`: Dipole moment from supermolecular DFT (PBE0 functional).
- `CCSD(T)`: Dipole moment from finite-field supermolecular CCSD(T).
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Title
Molecular geometries
Description
The `.zip` archive contains directories for each of the molecular systems studied. The directory for a given system contains `.xyz` files with the molecular geometries studied, with the filename indicating the intermolecular separation (in bohr) and, in the case of He...H2 complex, also the angle parameter (in degrees).
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