A small ab initio package for electronic structure calculations.
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Add HOCl example.
e03bc43
Mayer indices and bugfixes.
881dedc
Fix typo in CMakeLists.
1ee915f
Molden normal mode writer support.
95e69d7
New keyword for hessian projection.
646f36e
Delete trajectory file if it exists.
540d10a
2d7d011
Gelete trajectory file if it exists.
b54a1e1
print RMS in geom opt.
b7177a2
Hessian print info.
759e657
Update manual.
e037b96
Geom opt dihedral flipworkaround.
547127b
Remove misleading comment.
25e1f45
9572aff
Tidy example comment lines.
6855a26