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[[genfrag]] - Generate or optimize fragments and fragments pairs in Local orbital based Frag-MP2/CCSD. |
BDF User's guide
Insert introduction of BDF module at here.
How to run BDF
BDF Flowchat
Input style
BDF modules
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.