## 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 basisβset information or molecular orbital coefficients, and r
Psi4: an open-source ab initio electronic structure program
β 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
- DOI
- 10.1002/wcms.93
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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 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.
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&