Differences between revisions 1 and 15 (spanning 14 versions)

BDF User's guide

Contents

Insert introduction of BDF module at here.

How to run BDF

drt - Generate DRTs in GUGA.

grad - Gradient.

mcscf - Multi-configrational self-consistent-field program

mp2 - MP2 program

mrci - Multi-reference configuration interaction program.

local - Localization of molecule orbital.

scf - Self-consistent-field program

xuanyuan - 1e and 2e integrals program.

genfrag - Generate or optimize fragments and fragments pairs in Local orbital based Frag-MP2/CCSD.

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+== How to run BDF ==

== BDF Flowchat ==

== Input style ==
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+[[compass]]

[[drt]] - Generate DRTs in GUGA.

[[grad]] - Gradient.

[[mcscf]] - Multi-configrational self-consistent-field program

[[mp2]] - MP2 program

[[mrci]] - Multi-reference configuration interaction program.

[[local]] - Localization of molecule orbital.

[[scf]] - Self-consistent-field program

[[tddft]]

[[vgmfci]]

[[xuanyuan]] - 1e and 2e integrals program.

[[genfrag]] - Generate or optimize fragments and fragments pairs in Local orbital based Frag-MP2/CCSD.