Optimized virtual orbital space for high‐level correlated calculations. II. Electric properties

1988 ◽  
Vol 88 (9) ◽  
pp. 5749-5758 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Rodney J. Bartlett ◽  
Andrzej J. Sadlej
Keyword(s):  
Electric Properties ◽  
Virtual Orbital ◽  
Orbital Space ◽  
High Level

Optimized virtual orbital space for high‐level correlated calculations

1987 ◽  
Vol 86 (11) ◽  
pp. 6314-6324 ◽  
Author(s):  
Ludwik Adamowicz ◽  
Rodney J. Bartlett
Keyword(s):  
Virtual Orbital ◽  
Orbital Space ◽  
High Level

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

1988 ◽  
Vol 53 (9) ◽  
pp. 1995-2016 ◽  
Author(s):  
Andrzej J. Sadlej
Keyword(s):  
Intermolecular Interactions ◽  
Dipole Moments ◽  
Electric Properties ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Molecular Dipole ◽  
Large Molecules ◽  
Polarized Basis Sets ◽  
High Level

The basis set polarization approach is applied to the generation of medium-size polarized GTO/CGTO basis sets for accurate calculations of molecular dipole moments and polarizabilities. The polarized basis sets determined in this paper for H and C through F are employed in SCF HF and MBPT calculations of dipole moments and polarizabilities of FH, H2O, NH3, and CH4. The excellent results obtained at both the SCF HF and MBPT(4) levels of approximation indicate that the present basis sets can be employed for the accurate high-level correlated studies of relatively large molecules The use of those basis sets in calculations of intermolecular interactions is also discussed.

Sign in / Sign up

Export Citation Format

Share Document