An atomic multiconfigurational Dirac-Fock package

Title of program: MCDF
Catalogue Id: AANC_v1_0

Nature of problem
The relativistic Dirac-Fock equations are set up and solved numerically within the framework of the multiconfiguration approximation. This provides energy eigenvalues and orbital wavefunctions that can be used to calculate various atomic properties.

ADAPTATION SUMMARY:
Vol:Year:Page 66:1991:392
"0001 CONTWV"
"Relativistic continuum wavefunction solver."
W.F. Perger; V. Karighattam

Note: adaptation instructions are contained in source code

Versions of this program held in the CPC repository in Mendeley Data
AANC_v1_0; MCDF; 10.1016/0010-4655(80)90041-7
AANC_v2_0; CONTWVG; 10.1016/0010-4655(93)90136-Z
AANC_v3_0; CONTWVSA version 1.0; 10.1016/S0010-4655(01)00208-9

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

程序标题：MCDF

目录编号：AANC_v1_0

问题性质
在多配置近似框架内，构建并数值求解相对论狄拉克-福克方程。这提供了可用于计算各种原子性质的能量本征值和轨道波函数。

改编摘要：
卷：年份：页码 66：1991：392

“0001 CONTWV”

“相对论连续态波函数求解器。”

W.F. Perger；V. Karighattam

注：改编说明包含在源代码中

CPC代码库中保存的此程序版本
AANC_v1_0；MCDF；10.1016/0010-4655(80)90041-7
AANC_v2_0；CONTWVG；10.1016/0010-4655(93)90136-Z
AANC_v3_0；CONTWVSA版本1.0；10.1016/S0010-4655(01)00208-9

该程序已从贝尔法斯特女王大学（1969-2019）所藏的CPC程序库中导入。