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A systematic preparation of new contracted Gaussian-type orbital sets. VIII. MINI-1 and MIDI-1 sets for Ga through Cd

✍ Scribed by Yoshiko Sakai; Hiroshi Tatewaki; Sigeru Huzinaga

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
565 KB
Volume
3
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Minimal contracted Gaussian basis sets are presented for Ga through Cd. Characteristically these Gaussian‐based minimal sets give far better d orbital energies than those by minimal STO basis sets. These new basis sets were tested on Br~2~ for which a new benchmark calculation was also performed. The test result is satisfactory in that these basis sets produce good general agreement with the near Hartree–Fock calculation with respect to the molecular spectroscopic constants.

📜 SIMILAR VOLUMES

A systematic preparation of new contract
A systematic preparation of new contracted Gaussian- type orbital sets. VII. MINI-3, MINI-4, MIDI-3, and MIDI-4 sets for transition metal atoms
✍ Hiroshi Tatewaki; Yoshiko Sakai; Sigeru Huzinaga 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 624 KB

## Abstract Two minimal contracted Gaussian‐type orbital (CGTO) sets are developed for the transition metal atoms. The expansion terms for the first set, MINI‐3, are 4, 3, 3, and 3 for __s__‐type CGTOs and others are all three. The abbreviation would be (4333/33/3) where the slash divides symmetry.

A systematic preparation of new contract
A systematic preparation of new contracted Gaussian-type orbital sets. V. From Na through Ca
✍ Yoshiko Sakai; Hiroshi Tatewaki; Sigeru Huzinaga 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 543 KB

## Abstract Minimal compact contracted Gaussian basis sets are constructed for the atoms from Na to Ca. They give satisfactory valence shell orbital energies, although they are minimal‐type basis sets. Split‐type basis sets are also derived from the minimal Gaussian basis sets in order to enhance t

A systematic preparation of new contract
A systematic preparation of new contracted Gaussian-type orbital sets. IV. The effect of additional 3s functions introduced by the use of the six-membered 3dGTOs
✍ Hiroshi Tatewaki; Yoshiko Sakai; Sigeru Huzinaga 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 292 KB

## Abstract The Gaussian‐type basis sets for molecular calculations are usually prepared by an atomic SCF program in which spherical coordinates are used. On the other hand, many molecular SCF and CI programs are written by using the Cartesian coordinates and as a result six‐membered __d__‐type fun

A systematic preparation of new contract
A systematic preparation of new contracted Gaussian-type orbitals. IX [54/5], [64/5], [64/6], [74/6], [74/7] and MAXI-1–MAXI-5 from Li to Ne
✍ Hiroshi Tatewaki 📂 Article 📅 1985 🏛 John Wiley and Sons 🌐 English ⚖ 890 KB

The new contracted Gaussian-type orbitals (CGTOS) for molecular calculations have been developed from Li to Ne. The CGTOs are minimal type, i.e. composed of two s-type CGTOs, sl, sz, and one p-type CGTO, pl. They are new family of cGTOS given by Tatewaki and Huzinaga, and others. In the previous wor