Accurate electric multipole moments for HCN and HCP from CCSD(T) calculations with large Gaussian basis sets

1996 ◽  
Vol 93 (3) ◽  
pp. 131-140 ◽  
Author(s):  
George Maroulis ◽  
Claude Pouchan
Keyword(s):  
Basis Sets ◽  
Multipole Moments ◽  
Gaussian Basis Sets ◽  
Electric Multipole Moments

Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+

1988 ◽  
Vol 53 (10) ◽  
pp. 2214-2229 ◽  
Author(s):  
Małgorzata M. Szczęśniak ◽  
Steve Scheiner
Keyword(s):  
Point Charge ◽  
Basis Set ◽  
Basis Sets ◽  
Interaction Energies ◽  
Multipole Moments ◽  
Gaussian Basis Sets ◽  
Basis Set Superposition Error ◽  
Polarization Functions ◽  
Selection Of ◽  
Correlation Corrections

High-quality Gaussian basis sets of the well-tempered type, containing three sets of polarization functions on all atoms, are used to investigate the interaction of Li+ with HF, OH2, and NH3. These sets reproduce the SCF and MP2 energies of the various monomers very well and, moreover, accurately treat the multipole moments and polarizabilities of the monomers. When applied to the complexes, the sets are essentially free of primary and secondary basis set superposition error at the SCF level; MP2 extension effects are also completely negligible while basis set superposition effects are small but non-negligible. Analysis of the correlation corrections to the molecular properties, coupled with comparison of the interaction of the bases with a point charge, provides a straightforward explanation of correlation contributions to the interaction energy. Recommendations are provided to guide selection of basis sets for molecular interactions so as to avoid distortion of the various components.

Kinetically balanced geometric Gaussian basis sets for relativistic atoms

1990 ◽  
Vol 93 (3) ◽  
pp. 1829-1833 ◽  
Author(s):  
A. K. Mohanty ◽  
E. Clementi
Keyword(s):  
Basis Sets ◽  
Gaussian Basis Sets
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