Commit 7cba51e7 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

update frag_sol

parent f336ad1b
......@@ -19,4 +19,8 @@ epsinf=1.0
wfnpath = 'D:\\xxx\\yyy\\frag'
## the optput wfn will be frag0.wfn, frag1.wfn, ...
frag_sol.from_frag(xyz, [[0,1],[2,3]], [0,0],[1,-1], gjfhead, scrfhead, 'frag', wfnpath)
# frags charges spins
frag_sol.from_frag(xyz, [[0,1],[2,3]], [0,0], [1,-1], gjfhead, scrfhead, 'frag', wfnpath)
# note that atom in frag count from 0
# spin = 0 for singlet, 1 for doublet, ...
# please ensure sum of spins equals spin of the total system
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