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#1 2024-11-06 12:06:01
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 86
SCF, LOPROP and PRORbitals
Dear Users,
I've noticed odd behavior in SCF.
Specifying PROR=0 keyword does disable orbital printing. However, that only regards ScfOrb/UhfOrb contents. The NBO part is still executed, and, following the header, the natural orbitals are still printed.
++ Natural Bond Order analysis
---------------------------
Based on LoProp computed densityThe header assumes that some internal NBO run has happened, and also that some internal LOPROP run has happened.
The SCF manual contains no keywords regarding this part. Any way to disable it?
It's minor thing, but I mess around with some pair potentials, and I do not need this part (done a 100 times). It does not consume any significant time, but I happened to notice this, and I report this.
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