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
Choosing GTO basis sets for periodic HF calculations
✍ Scribed by Armin Grüneich; Bernd A. Heß
- Book ID
- 105887158
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 304 KB
- Volume
- 100
- Category
- Article
- ISSN
- 1432-2234
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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.
A group 01 small minimal GTO basis sc~5 was lested for a set or molecules containing first-and second-row transition metal atoms. The resul& are more uniform in quality Lhan Lhose obtained by the use 01 the STOJG basis sek.
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