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Labeling for the congurations in caspt2 (Read 2245 times)
Gerrit-Jan Linker
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Labeling for the congurations in caspt2
13.08.09 at 13:04:46
Labels for the configurations in caspt2
Config. Excitation 1 Excitation 2
VJTU Inactive (J) --> Active (V) Active (U) --> Active (T)
VJTIP Inactive (J) --> Active (V) Inactive (I) --> Active (T)
VJTIM Inactive (J) --> Active (V) Inactive (I) --> Active (T)
ATVX Active (T) --> Secondary (A) Active (X) --> Active (V)
AIVX Inactive (I) --> Secondary (A) Active (X) --> Active (V)
or: Active (X) --> Secondary (A) Inactive (I) --> Active (V)
VJAIP Inactive (J) --> Active (V) Inactive (I) --> Secondary (A)
VJAIM Inactive (J) --> Active (V) Inactive (I) --> Secondary (A)
BVATP Active (V) --> Secondary (B) Active (T) --> Secondary (A)
BVATM Active (V) --> Secondary (B) Active (T) --> Secondary (A)
BJATP Inactive (J) --> Secondary (B) Active (T) --> Secondary (A)
BJATM Inactive (J) --> Secondary (B) Active (T) --> Secondary (A)
BJAIP Inactive (J) --> Secondary (B) Inactive (I) --> Secondary (A)
BJAIM Inactive (J) --> Secondary (B) Inactive (I) --> Secondary (A)
Orbitals can belong to these groups:
frozen (f)
inactive (J)
RAS1 (1)
RAS2 (2)
RAS3 (3)
secondary (A)
deleted (d).
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« Last Edit: 26.09.13 at 08:10:56 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
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