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Psi4: an open-source ab initio electronic structure program

✍ Scribed by Justin M. Turney; Andrew C. Simmonett; Robert M. Parrish; Edward G. Hohenstein; Francesco A. Evangelista; Justin T. Fermann; Benjamin J. Mintz; Lori A. Burns; Jeremiah J. Wilke; Micah L. Abrams; Nicholas J. Russ; Matthew L. Leininger; Curtis L. Janssen; Edward T. Seidl; Wesley D. Allen; Henry F. Schaefer; Rollin A. King; Edward F. Valeev; C. David Sherrill; T. Daniel Crawford


Book ID
112232739
Publisher
Wiley (John Wiley & Sons)
Year
2011
Tongue
English
Weight
312 KB
Volume
2
Category
Article
ISSN
1759-0876

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πŸ“œ SIMILAR VOLUMES


PSI3: An open-source Ab Initio electroni
✍ T. Daniel Crawford; C. David Sherrill; Edward F. Valeev; Justin T. Fermann; Roll πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 143 KB

## Abstract PSI3 is a program system and development platform for __ab initio__ molecular electronic structure computations. The package includes mature programming interfaces for parsing user input, accessing commonly used data such as basis‐set information or molecular orbital coefficients, and r

An ab initio study of the electronic str
✍ R. Ahlrichs; V. Staemmler πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 521 KB

Ab initio caIculatio~~ on the structure and geometry of the three isomers of NzH2 (Parzsdiimide, cifdiimide, and 1,ldihydrodiazine) were performed both on HT: and CI level using px..sLn basis sets with polarization functiotx The nuns uld cis isomers have singlet ground states; the tram isomer is fo

An AB initio study of the electronic str
✍ Nelson H.F. Beebe; John R. Sabin πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 492 KB

An ab initio LCGO MO SCF calculation using the Roothaan open-shell procedure was carried out on C202. The electronic structure and stability of the molecule is discussed.

Molecular and electronic structure of di
✍ Joachim Sauer; BronisΕ‚aw LΜ‡urawski πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 509 KB

The bond Zen#hs and angles obtained by means of a 4-31G basis agee aith electron diffraction ddtd\_ The calculated Si-0-Si bending potenti& shoning a minimum for the linear xrangement. is discussed \\ith regard to avadsble experimental information. Calcutated dipole moments and ionization potenti&