Basis sets midbond functions

Table 33.1 Components of the SAPT interaction energy of the water dimer for four intermolecular separations R, computed in the [5s3p3d2flglh/3s3pldlf ] basis taken from Ref. [103], containing the 3s2pldlf set of midbond functions. The angular coordinates are close to those of the global minimum configuration. All energies in kcal/mol...

Author s calculations for rj = r2 = 2.07 Uq HF method with aug-cc-pVTZ basis set plus midbond functions (BSSE corrected) MP2 method with aug-cc-pVTZ basis set plus midbond functions (BSSE corrected) MP2 method with aug-cc-pVQZ basis set plus midbond functions (BSSE corrected) CCSD(T) method with aug-cc-pVTZ basis set plus midbond functions (BSSE corrected) Modified model... 

The ab initio calculations were carried out at the CCSD(T) level of theory with aug-cc-pVTZ basis set augmented by midbond functions (for more details, see Ref. [31]). Then, the full 3D surface of each dipole moment component was represented as a sum of spherical harmonics multiplied by corresponding expansion coefficients and a cosine/sine function. 

Baranowska et reported a high-level investigation of the potential energy surface (PES) of the Ne-CO interaction. The calculations were performed at the CCSD(T) level of theory with the d-aug-cc-pVTZ basis set supplemented with 3s3p2dlflg midbond functions. The minimum of the PES corresponds to a nearly T-shaped structure with the Ne atom located at a distance of 3.383 A from CO and an angle of 79.4°. The interaction-induced electric dipole moment and polarizability was determined at the CCSD/d-aug-cc-pVTZ-33211 level of theory. In addition, the authors determined the dielectric and refractivity virial coeflicients and the pressure virial coeflicients of the CO-Ne complex. 

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