1984
DOI: 10.1039/fs9841900125
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Ab initio calculations on weakly bonded systems

Abstract: Large-basis CI calculations are performed on the van der Waals complexes Ar-HC1 and (H,O),. It is shown that a reasonable estimate of the CI basis-set superposition error is obtained from a ghost calculation involving the orbitals of the monomer and only the virtual orbitals of the ghost.Both basis-set superposition error corrections and size-consistency corrections are of vital importance to obtain a reliable potential-energy surface.For Ar-HC1 the minima of the potential are predicted within 50 phartree of t… Show more

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Cited by 43 publications
(16 citation statements)
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“…The basis set for Ar is identical to basis I employed by van Lenthe et al [30] in SCF + dispersion calculations on Ar-HC1, except that in the present calculation the ffunctions have been omitted.…”
Section: The Scf Interaction Energiesmentioning
confidence: 99%
“…The basis set for Ar is identical to basis I employed by van Lenthe et al [30] in SCF + dispersion calculations on Ar-HC1, except that in the present calculation the ffunctions have been omitted.…”
Section: The Scf Interaction Energiesmentioning
confidence: 99%
“…For nonsize-extensive approaches, such as MRCI, the application of the standard Boys-Bernardi counterpoise correction leads to meaningless results, even if standard size-consistency Davidson's corrections are considered. This aspect is discussed in detail in references [56][57][58][59][60][61][62].…”
Section: Methodsmentioning
confidence: 99%
“…However, while the CP a) Electronic mail: kasperk@chem.au.dk approach has been used in numerous applications, its justification has also been debated extensively in the literature. [3][4][5][6][7][8][9][10][11][12][13][14][15][16] An alternative to the standard CP approach 2 is the socalled virtual CP (VCP) approach 3,4 where the virtual space in each of the monomer calculations has the same dimension as the virtual dimer space. Scaled CP corrections have also been used, [17][18][19] and the semi-empirical geometrical CP approach 20 has recently been suggested as a pragmatic approach to treat the BSSE for large molecular systems.…”
Section: Introductionmentioning
confidence: 99%