Electronic Structure Theory
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Electronic Structure Theory Session 10. Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah. MPn energy errors (Hartrees) for the HF molecule at two bond lengths.

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Jack Simons , Henry Eyring Scientist and Professor Chemistry Department University of Utah

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Jack simons henry eyring scientist and professor chemistry department university of utah

Electronic Structure Theory

Session 10

Jack Simons, Henry Eyring Scientist and Professor

Chemistry Department

University of Utah


Jack simons henry eyring scientist and professor chemistry department university of utah

MPn energy errors (Hartrees) for the HF molecule at two bond lengths.


Jack simons henry eyring scientist and professor chemistry department university of utah

Error distribution (pm) in bond lengths with three basis sets and several methods compared to experimental bond lengths (line). Notice that systematic errors occur in some metods (e.g., HF) and that the range of errors varies with basis set size and with method for treating correlation.


Jack simons henry eyring scientist and professor chemistry department university of utah

Error distribution in bond angels (deg) relative to experimental values for three basis sets.


Jack simons henry eyring scientist and professor chemistry department university of utah

Error distribution in atomization energies (kJ/mol). Notice that it is very difficult (large basis and sophisticated treatment of correlation is needed) to achieve better than +/- 50 kJ/mol.


Jack simons henry eyring scientist and professor chemistry department university of utah

Error distribution in CCSD(T) computed atomization energies (kJ/mol) for four basis sets with (dotted) and without (full) basis extrapolation. Notice that basis extrapolation helps, but it is good to use at least a QZ basis.


Jack simons henry eyring scientist and professor chemistry department university of utah

Error distribution in reaction enthalpies (kJ/mol) for five basis sets and various methods. Note that to get below +/– 40 kJ/mol requires inclusion of correlation and a TZ or larger basis.


Jack simons henry eyring scientist and professor chemistry department university of utah

Error distribution in CCSD(T) computed reaction enthalpies (kJ/mol) with (dotted) and without (solid) basis extrapolation. Notice that basis extrapolation helps for TZ and QZ bases.


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