Node in Be 2s wavefunction |
- Date: 2012/11/22 23:48
- Name: Dario Mitnik
<dmitnik@df.uba.ar>
- References: www.df.uba.ar/userss/dmitnik
- I run your Befcc-EvsV.dat input file, with a
very small modification: the Atoms.UnitVectors
values are equal to 1.5795.
I also calculated with Be7.0-s3p2 and Be7.0-s2p2d1.
In all cases, the 2s wavefunction has a node close
to 4 a.u. (in your input case -- the s3p3d1 --, the
node is located at ~4.85 a.u..
Since the 2s is the first valence orbital, it is not
suppose to be a nodeless wavefunction?
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