𝔖 Bobbio Scriptorium

✦ LIBER ✦

The projection of molecular charge density into spherical atoms. I. Density basis functions for first-row atoms

✍ Scribed by Yášubnez, M. ;Stewart, R. F. ;Pople, J. A.

Book ID: 114522426
Publisher: International Union of Crystallography
Year: 1978
Weight: 824 KB
Volume: 34
Category: Article
ISSN: 0567-7394
DOI: 10.1107/s0567739478001370

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The projection of molecular charge densi

The projection of molecular charge density into spherical atoms. II. An application to X-ray diffraction data

✍ Yášubnez, M. ;Stewart, R. F. 📂 Article 📅 1978 🏛 International Union of Crystallography ⚖ 404 KB

Gaussian Basis Functions for Use in Mole

Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

✍ Dunning, Thom H. 📂 Article 📅 1970 🏛 American Institute of Physics 🌐 English ⚖ 987 KB

Intrinsic local constituents of molecula

Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals

✍ Joseph Ivanic; Gregory J. Atchity; Klaus Ruedenberg 📂 Article 📅 2007 🏛 Springer 🌐 English ⚖ 408 KB

Note on the choice of basis set in densi

Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)

✍ Sándor Kristyán 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 808 KB

Density functional theory and complete b

Density functional theory and complete basis set ab initio computational study of the molecular interaction between the magnesium atom and nitrogen oxide cation: is the nitrogen oxide cation responsible for higher magnesium cation/atom ratio in the Earth's upper atmosphere?

✍ B.S Jursic 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 110 KB