Keywords
Affiliated Institutions
Related Publications
Analytical free energy second derivatives with respect to nuclear coordinates: Complete formulation for electrostatic continuum solvation models
We present the theory and the implementation of analytical free energy second derivatives with respect to nuclear displacements for a molecular solute described within the frame...
Analytical second derivatives of the free energy in solution by polarizable continuum models
We present an algorithm for the analytical evaluation of free energy second derivatives with respect to nuclear displacements in the framework of the polarizable continuum model...
An <i>ab</i> <i>initio</i> investigation of clusters Na<i>n</i>Cl<i>n</i>
We report results of a systematic theoretical investigation on sodium chloride clusters NanCln, for n=1–6, 8, 9, 12, 15, 18, and 32. For the smaller clusters a variety of isomer...
A systematic preparation of new contracted Gaussian‐type orbital sets. VI. <i>Ab initio</i> calculation on molecules containing Na through Cl
Abstract Compact contracted Gaussian basis sets introduced in the preceding article are tested for ab initio molecular calculations on molecules containing third‐row atoms (Na t...
Cluster expansion analysis for delocalized systems
Abstract The general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster anal...
Publication Info
- Year
- 1974
- Type
- article
- Volume
- 35
- Issue
- 3
- Pages
- 273-274
- Citations
- 45
- Access
- Closed
External Links
Social Impact
Social media, news, blog, policy document mentions
Citation Metrics
Cite This
Identifiers
- DOI
- 10.1007/bf00546913