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Davidson correction potential energy surfaces

Fig. 7 Potential energy surfaces of low-lying singlet A states of ozone computed by David-son-corrected MRCI (MRCI-I-Q, left panel) and Davidson-corrected MRCI-F12b (MRCI-F12b- -Q (right panel). The cuts are made for one 0-0 distance fixed at 2.4 A and the bond angle fixed at 116.8 degrees. The aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets are used. Note particularly that the results for the three basis sets are nearly indistinguishable for MRCI-F12b-Q. Reprinted with permission from Ref 128. Copyright 2011 American Institute of Physics. Fig. 7 Potential energy surfaces of low-lying singlet A states of ozone computed by David-son-corrected MRCI (MRCI-I-Q, left panel) and Davidson-corrected MRCI-F12b (MRCI-F12b- -Q (right panel). The cuts are made for one 0-0 distance fixed at 2.4 A and the bond angle fixed at 116.8 degrees. The aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets are used. Note particularly that the results for the three basis sets are nearly indistinguishable for MRCI-F12b-Q. Reprinted with permission from Ref 128. Copyright 2011 American Institute of Physics.
Baum, J. O., and Finney, J. L., An SCF-Cl study of the water dimer potential surface atui the effects of including the correlation energy, the basis set superposition error, and the Davidson correction, Mol. Phys. 55, 1097-1108 (1985). [Pg.228]

See other pages where Davidson correction potential energy surfaces is mentioned: [Pg.77]    [Pg.116]    [Pg.190]    [Pg.63]    [Pg.64]    [Pg.549]    [Pg.52]    [Pg.215]    [Pg.251]   
See also in sourсe #XX -- [ Pg.143 ]



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