![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://www.cambridge.org/engage/assets/public/coe/logo/orcid.png){kind=logo}
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).
Actions
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).
Actions
