Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization
| Autor: | Ricardo Celeste, Amanda R. Guimarães, Albérico B. F. da Silva, Roberto L. A. Haiduke, Milena Palhares Maringolo, Moacyr Comar, Rommel B. Viana |
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| Rok vydání: | 2015 |
| Předmět: |
Basis set superposition error
Physics Hydrogen Discretization MECÂNICA QUANTICA Gaussian Organic Chemistry Mathematical analysis chemistry.chemical_element Polarization (waves) Maximum error Catalysis Computer Science Applications Inorganic Chemistry symbols.namesake Computational Theory and Mathematics chemistry Computational chemistry Physics::Atomic and Molecular Clusters symbols Physical and Theoretical Chemistry Polynomial expansion Indium |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| Popis: | Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations. |
| Databáze: | OpenAIRE |
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