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Direct calculation of the energy gradient with cartesian Gaussian basis sets

✍ Scribed by Hanspeter Huber; Petr Čársky; Rudolf Zahradník

Publisher
Springer
Year
1976
Tongue
English
Weight
242 KB
Volume
41
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

Well-tempered Gaussian basis sets for th
Well-tempered Gaussian basis sets for the calculation of matrix Hartree—Fock wavefunctions
✍ Sigeru Huzinaga; Mariusz Klobukowski 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 434 KB

Gaussian basis sets leading to wavefunctions with atomic total energies within I m&, of the Hartree-Fock values were prepared using the well-tempered formula for atoms Ga through Rn. Recently, Huzinaga and Miguel [I], improving upon the earlier work [ 21, reported results of matrix