Method of basis set construction in ab initio calculations of molecular magnetic properties
β Scribed by V.V. Rossikhin; E.O. Voronkov; V.V. Kuz'menko
- Book ID
- 113321063
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 234 KB
- Volume
- 145
- Category
- Article
- ISSN
- 0304-8853
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π SIMILAR VOLUMES
Near HF energies un be obtained with smallGT0 basis sets and optimized functions in the centers of chemical bonds. Energy differences, force constants and charge distributions remein aknost unchangtxl, if the number of gaus- sian functions representing the cusp at the nuclei is reduced drastically.
## Abstract Basisβset balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,
## Abstract An __ab initio__ LCAO SCF MO calculation was performed on planar Feβporphine with a double zeta basis set consisting of 300 CGTO's. SCF wave functions of several states of Feβporphine and its cation were obtained. The net charge of Fe is in the range of 1.39 to 1.53. The highest occupie
A direct method for the ab initio calculation of the magnetic susceptibility and chemical shielding tensors based on the individual gauge for localized molecular orbitals (IGLO) formalism is introduced. "Direct" in this context means we avoid storing the two-electron repulsion integrals in favor of