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Thursday, December 06, 2007

[Q-CHEM] routines and remkey s added for FED

remkeys (in $QC/config/rem.list)

!ZQY: State to State one electron transformation
STS_DONOR
STS_ACCEPTOR
STS_MOM
STS_FED
STS_GMH
STS_DC
STS_DC_DONOR = [iState, nState, nOccA, nOccB, nOrb]
STS_DC_ACCEPTOR = [iState, nState, nOccA, nOccB, nOrb]
*STS_D_NSTATE
*STS_D_NALPHA
*STS_A_NSTATE
*STS_A_NALPHA

* old remkeys

routines added


setman/setman.F (mod)
setman/sts.F (add)
setman/stsDC.F (add)
setman/stsdfd.F (add, make detach. and attach. densities for state-to-state transition)
setman/sfdfd.F (add, make detach. and attach. densities for spin-flip transition)
setman/cisfchg.F (add)
setman/cismulmom.F (add)
qparser/read_rem.C (mod, special input for stsDC)

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3rd Year Ph.D Student in Chemical Biology and Biological Physics of Academia Sinica

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