量子化学計算のパッケージGAMESS。
サマリーページ
気になるキーワードにリンク情報など付加した。
- can computer SCF wavefunctions:
- RHF
- ROHF
- UHF
- GVB
- MCSCF
- Correlation corrections include
- Configuration Interaction
- second order perturbation Theory
- Coupled-Cluster approaches
- Density Functional Theory approximation: (DFT)
- Excited states can be computed by:
- CI
- EOM
- TD-DFT
- Nuclear gradients are available for:
- automatic geometry optimization
- transition state searches
- reaction path following
- Computation of the energy hessian permits
- prediction of vibrational frequencies
- with IR
- or Raman intensities
- prediction of vibrational frequencies
- Solvent effects may be modeled by
- discrete Effective Fragment potentials
- continuum models
- such as Polarizable Continuum Model
- Numerous relativistic computaions
- infinite order two component scalar relativity corrections
- with various spin-orbit coupling options
- infinite order two component scalar relativity corrections
- Fragment Molecular Orbital method
- dividing the computation into small fragments
- Nuclear wavefunctions can also be computed
- in VSCF
- or with explicit treatment of nuclear orbitals by the NEO code.
- molecular properties can be computed:
- simple dipole moments
- ...
- frequency dependent hyperpolarizabilities
- basis sets are stored internally
- with effective core potentials
- or, with model core potentials
- essentially the entire periodic table can be considered
- Graphics program
- MacMolplt
- for viewing final results
- https://brettbode.github.io/wxmacmolplt/downloads.html
- MacMolPltを使ってみよう @ PC CHEM BASICS.COM
- Avogadro
- preparation of inputs
- https://avogadro.cc/
- Avogadroを使ってみよう @ PC CHEM BASICS.COM
- MacMolplt
Citations
A detailed description of GAMESS is available in the following journal articles:
"General Atomic and Molecular Electronic Structure System" M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem., 14, 1347-1363(1993).
"Advances in electronic structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp. 1167-1189, in "Theory and Applications of Computational Chemistry: the first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria (editors), Elsevier, Amsterdam, 2005.
お薦めの本
教えていただいたお薦めの本は二冊。
- すぐできる 量子化学計算ビギナーズマニュアル (KS化学専門書)
- 電子構造論による化学の探究 (本) 第二版
- http://kakaku.hpc.co.jp/products/detail/57
- 様々な計算結果を参照するのに良いとのこと