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Ab initio thermochemistry beyond chemical accuracy for first-and second-row compounds | | Jan M.L. Martin
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12 Aug 1998 | | Journal: | NATO ASI Series C 535, 373-415 (1999) [ISBN 0-7923-5741-8] | | Subject: | Chemical Physics | physics.chem-ph | | Abstract: | By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better, on average) without any empirical correction. For the SCF energy a 3-point geometric extrapolation is the method of choice. For the MP2 correlation energy, a 2-point $A+B/(l+1/2)^3$ extrapolation is recommended, while for CCSD and CCSD(T) correlation energies we prefer the 3-point $A+B/(l+1/2)^C$ formula. Addition of high-exponent `inner polarization functions’ to second-row atoms is essential for reliable results. For the highest accuracy, accounts are required of inner-shell correlation, atomic spin-orbit splitting, anharmonicity in the zero-point energy, and scalar relativistic effects. | | Source: | arXiv, physics/9808013 | | Services: | Forum | Review | PDF | Favorites | |
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