| 翻訳と辞書 |
COLUMBUS
COLUMBUS is a computational chemistry software suite for calculating ab initio molecular electronic structures, designed as a collection of individual programs communicating through files. The programs focus on extended multi-reference calculations of atomic and molecular ground and excited states. Besides standard classes of reference wave functions such as CAS and RAS, calculations can be performed with selected configurations. It makes use of the atomic orbital integrals and gradient routines from the DALTON program. The program is available free of charge under license (including the DALTON license).
COLUMBUS is frequently used for nonadiabatic problems because of its ability to calculate MRCI nonadiabatic coupling vector analytically.
== Brief History ==
COLUMBUS was started in 1980 in the Department of Chemistry of the Ohio State University by Isaiah Shavitt,〔(【引用サイトリンク】url=http://www.iaqms.org/members/shavitt.php )〕 Hans Lischka and Ron Shepard. The program pioneered the Graphical Unitary Group Approach (GUGA) for configuration interaction calculations, which is now available in many other program suites. The program is named after Columbus, OH.
抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』
■ウィキペディアで「COLUMBUS」の詳細全文を読む
スポンサード リンク
| 翻訳と辞書 : 翻訳のためのインターネットリソース |
Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.
|
|