Jaguar

公開度：0 ☆☆☆
ドキュメント充実度：2 ★★☆

Payware for ab initio quantum chemical calculation. This application performs high-speed quantum chemical calculation based on the density functional, Hartree-Fock theory, and MP2 theories. It can perform structure optimization, spectrum analysis, evaluation of acid dissociation constants, and so on. It can treat excited states by using TDDFT and CIS. Maestro, an application for visualization produced by the same developer, provides a useful interface for Jaguar.

基本情報
Last Update:2021/03/05

公式サイト

https://www.schrodinger.com/jaguar

ライセンス

Inquiry https://www.schrodinger.com/salescenter

利用環境	Mac, Linux, Windows
求められる物理量	NMR, IR, UV-vis, VCD, pKa, partial charges, multipole moments, polarizabilities, molecular orbitals, electron density, electrostatic potential, Fukui functions, Mulliken population, NBO analysis, reaction coordinate, potential energy surface
関連キーワード	Time-dependent density functional theory (TDDFT) All-electron method
文献	Bochevarov, A.D.; Harder, E.; Hughes, T.F.; Greenwood, J.R.; Braden, D.A.; Philipp, D.M.; Rinaldo, D.; Halls, M.D.; Zhang, J.; Friesner, R.A., "Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences," Int. J. Quantum Chem., 2013, 113(18), 2110-2142

基本情報 Last Update:2021/03/05

公式サイト

ライセンス

基本情報
Last Update:2021/03/05