Maschio, Lorenzo and Usvyat, Denis and Schuetz, Martin and Civalleri, Bartolomeo (2010) Periodic local Moller-Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets. JOURNAL OF CHEMICAL PHYSICS, 132 (13): 134706. ISSN 0021-9606, 1089-7690
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We have calculated the equilibrium geometry, formation energy, and bulk modulus of two molecular bulk crystals, NH3 and CO2, at the periodic post-Hartree-Fock correlated level. The dependence of the results on the basis set has been analyzed, by employing basis sets up to aug-cc-pVQZ quality. In the calculations, we used the periodic local Moller-Plesset second order perturbation theory (LMP2), implemented in the CRYSCOR program. Multipolar expansion techniques, as well as density fitting, are employed in this code to reduce the number of and to factorize the required electron repulsion integrals; as a consequence of that, the computational cost for the correlation part of the calculations is comparable to that of the Hartree-Fock. Auxiliary calculations performed on molecular dimers are also reported to verify the accuracy of the LMP2 approach and of the basis sets used. Furthermore, the effect of spin-component scaling has been investigated for the two crystals. One intention of the present paper is also to lay out and specify the computational setup, which is generally applicable for accurate CRYSCOR calculations on molecular crystals.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | GAUSSIAN-BASIS SETS; ELECTRON CORRELATION METHODS; ZETA-VALENCE QUALITY; DUAL BASIS-SETS; AB-INITIO; CARBON-DIOXIDE; INTERMOLECULAR INTERACTIONS; INTERACTION ENERGIES; WANNIER FUNCTIONS; LATTICE ENERGIES; ammonia; binding energy; carbon compounds; elastic moduli; electron correlations; HF calculations; lattice constants; perturbation theory; quantum chemistry |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > PD Dr. Denis Usvyat |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 03 Aug 2020 08:51 |
| Last Modified: | 03 Aug 2020 08:51 |
| URI: | https://pred.uni-regensburg.de/id/eprint/24833 |
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