A determinant based full configuration interaction program
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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Abstract
The program FCI solves the Full Configuration Interaction (Full CI) problem of quantum chemistry, in which the electronic Schrödinger equation is solved exactly within a given one particle basis set. The Slater determinant based algorithm leads to highly efficient implementation on a vector computer, and has enabled Full CI calculations of dimension more than 10^7 to be performed.
Title of program: FCI
Catalogue Id: ABHV_v1_0
Nature of problem
Benchmark calculations for quantum chemistry.
Versions of this program held in the CPC repository in Mendeley Data
ABHV_v1_0; FCI; 10.1016/0010-4655(89)90033-7
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-12-22
