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Revision 15 as of 2013-10-17 01:13:14

location: User's guide

BDF User's guide

Contents

  1. BDF User's guide
    1. How to run BDF
    2. BDF Flowchat
    3. Input style
    4. BDF modules

Insert introduction of BDF module at here.

How to run BDF

BDF Flowchat

Input style

BDF modules

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.