GTO basis sets for heavier elements
β Scribed by Huzinaga, S.
- Book ID
- 125463473
- Publisher
- American Institute of Physics
- Year
- 1977
- Tongue
- English
- Weight
- 210 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.434469
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π SIMILAR VOLUMES
## Abstract We present a method for the characterization of the distance between two spaces: one generated by a Gaussian basis set, and another by a Slater basis set. The method is an extension of one previously developed for atoms that has been modified to cover molecular problems. The current ver
The use of gradient techniques for the development of energy-optimized basis sets has been investigated. The region where the energy surface is approximately quadratic with a positive definite Hessian is found to be very small for large basis sets. However, scaled Newton-Raphson methods prove quite
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.