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Quadratic configuration interaction including single and double substitutions

Figure 6.53 Structures ofthe initial state (a) andofthe transition state (b) ofthe 1 1 complex between acetic acid and methanol accordingto Fernandez-Ramos et al. [89]. The geometries were fully optimized at QCISD (quadratic configuration interaction including single and double substitutions) level of theory. Figure 6.53 Structures ofthe initial state (a) andofthe transition state (b) ofthe 1 1 complex between acetic acid and methanol accordingto Fernandez-Ramos et al. [89]. The geometries were fully optimized at QCISD (quadratic configuration interaction including single and double substitutions) level of theory.
QCISD(T) quadratic configuration interaction calculation, including single and double-substitutions and non-iteratively triple excitations R2 correlation coefficient... [Pg.752]

See other pages where Quadratic configuration interaction including single and double substitutions is mentioned: [Pg.117]    [Pg.166]    [Pg.127]    [Pg.117]    [Pg.166]    [Pg.127]    [Pg.225]    [Pg.124]    [Pg.4]    [Pg.4]    [Pg.61]    [Pg.230]    [Pg.108]    [Pg.134]    [Pg.96]    [Pg.5]   


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Quadratic configuration interaction singles and doubles

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