\ CCCBDB Diagnostics on calculations
National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 21August 2020
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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XIXIndex of properties
XXH-bond dimers

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III.F.4. (XVIII.D.1.)

Negative orbital occupation numbers

A negative orbital occupation number indicates that the electronic ground state may not be well represented by a single electronic configuration.

Results for BS- (boron monosulfide anion)

The following table lists the minimum orbital occupation numbers

Methods with standard basis sets
Moller Plesset perturbation MP2 -0.00107

The following table lists the T1 diagnostic

Methods with standard basis sets
Coupled Cluster CCSD 0.03187