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Minimal basis sets in calculations of intermolecular interaction energies

✍ Scribed by Wlodzimierz Kołos

Book ID
104816955
Publisher
Springer
Year
1979
Tongue
English
Weight
887 KB
Volume
54
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

Guidelines for development of basis sets
Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations
✍ W. A. Sokalski; P. C. Hariharan; Joyce J. Kaufman 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 701 KB

General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order

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Comparison of basis set superposition error corrected perturbation theories for calculating intermolecular interaction energies
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Recently, two different but conceptually similar basis set Ž . superposition error BSSE free second-order perturbation theoretical schemes were developed by us that are being based on the chemical Hamiltonian Ž . approach CHA . Using these CHA-MP2 and CHA-PT2 methods, a comparison is made between th