Quantum Chemistry > 量子化学計算 GAMESS | 本

量子化学計算のパッケージGAMESS。

## サマリーページ
http://www.msg.ameslab.gov/gamess/capabilities.html

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](http://www.chm.bris.ac.uk/webprojects2002/grant/webcomp/scf.html):
    - RHF
    - ROHF
    - UHF
    - GVB
    - MCSCF
- Correlation corrections include
    - Configuration Interaction
    - second order perturbation Theory
    - Coupled-Cluster approaches
    - Density Functional Theory approximation: (DFT)
        - [Wikipedia](https://www.google.co.jp/url?sa=t&rct=j&q=&esrc=s&source=web&cd=2&cad=rja&uact=8&ved=0ahUKEwim49fcj-zVAhWMbrwKHW8WAgUQFggyMAE&url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FDensity_functional_theory&usg=AFQjCNGue4C7L_edNq99hlW0CLl96dd6DQ)
        - PDF: [Introduction to Density Functional Theory](https://www.researchgate.net/file.PostFileLoader.html?id=595d8154b0366da59436bd0e&assetKey=AS%3A512916288147457%401499300180510)
- 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
- Solvent effects may be modeled by
    - discrete Effective Fragment potentials
    - continuum models 
        - such as [Polarizable Continuum Model](https://en.wikipedia.org/wiki/Polarizable_continuum_model)
- Numerous relativistic computaions
    - infinite order two component scalar relativity corrections
        - with various spin-orbit coupling options
- 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](http://pc-chem-basics.blog.jp/archives/375821.html)
    - Avogadro 
        - preparation of inputs
        - https://avogadro.cc/
        - [Avogadroを使ってみよう @ PC CHEM BASICS.COM](http://pc-chem-basics.blog.jp/archives/396177.html)

### 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) 
    - 平尾 公彦 さん、武次 徹也 さん
    - 講談社 サイエンティフィック
    - Gaussian, GAMESSなどの使用例が紹介されている
    - **新版**も出ている [amazon](https://www.amazon.co.jp/%E6%96%B0%E7%89%88-%E3%81%99%E3%81%90%E3%81%A7%E3%81%8D%E3%82%8B-%E9%87%8F%E5%AD%90%E5%8C%96%E5%AD%A6%E8%A8%88%E7%AE%97%E3%83%93%E3%82%AE%E3%83%8A%E3%83%BC%E3%82%BA%E3%83%9E%E3%83%8B%E3%83%A5%E3%82%A2%E3%83%AB-KS%E5%8C%96%E5%AD%A6%E5%B0%82%E9%96%80%E6%9B%B8-%E6%AD%A6%E6%AC%A1/dp/4061543881/ref=pd_sim_14_1?_encoding=UTF8&psc=1&refRID=H454SSCBX8M5H7Q5QZ43)
    - 新版は[Kindle版](https://www.amazon.co.jp/%E6%96%B0%E7%89%88-%E3%81%99%E3%81%90%E3%81%A7%E3%81%8D%E3%82%8B-%E9%87%8F%E5%AD%90%E5%8C%96%E5%AD%A6%E8%A8%88%E7%AE%97%E3%83%93%E3%82%AE%E3%83%8A%E3%83%BC%E3%82%BA%E3%83%9E%E3%83%8B%E3%83%A5%E3%82%A2%E3%83%AB-%EF%BC%AB%EF%BC%B3%E5%8C%96%E5%AD%A6%E5%B0%82%E9%96%80%E6%9B%B8-%E6%AD%A6%E6%AC%A1%E5%BE%B9%E4%B9%9F-ebook/dp/B01FU87M0C/ref=sr_1_1?ie=UTF8&qid=1503882055&sr=8-1&keywords=%E6%AD%A6%E6%AC%A1%E5%BE%B9%E4%B9%9F)もあるが、ハイライトができない「残念な電子版」の方だ
    - 新版の方はカラーになった一方、文字がかすれている。
- 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