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! EXAM26
! Localized orbital test...J.Phys.Chem. 1984, 88, 382-389
!
! FINAL Energy= -415.2660357291 in 10 iters
!
! If you localize only the valence orbitals, by commenting
! out the $LOCAL group below, the
! Boys localization sum is 204.693589
! Ruedenberg localization sum is 5.081667
! population localization sum is 4.610528
!
! The SCF localized charge decomposition forces all orbitals
! to be localized, so the final diagonal sum is 28.389125.
! The nuclear charge assigned to the oxygen "lone pairs" is
! redistributed so that the total nuclear P and O charges are
! correct. The energies computed for the PO bond, PH bonds,
! and O lone pairs are -37.273022, -27.364212, -26.363865.
! The corresponding dipoles are 2.041, 3.484, and 3.465.
!
! To analyze the MP2 valence contributions, select MPLEVL=2,
! and turn EDCOMP and DIPDCM off. The results should be
! E(MP2)=-415.4952200908, and the contribution of the PO bond,
! PH bonds, and O lone pairs to the correlation energy are
! -0.0442096, -0.0237793, and -0.0378790, respectively.
!
$contrl scftyp=rhf runtyp=energy local=ruednbrg mplevl=0 $end
$system timlim=1 $end
$mp2 lmomp2=.true. $end
$local edcomp=.true. moidon=.true. dipdcm=.true.
ijmo(1)= 1,11, 2,11, 1,12, 2,12, 1,13, 2,13
zij(1)=1.666666667,0.333333333,1.6666666667,0.333333333,
1.666666667,0.333333333
moij(1)= 2,1, 2,1, 2,1
nmoij(11)=2,2,2 $end
$basis gbasis=n21 ngauss=3 ndfunc=1 $end
$data
phosphine oxide...3-21G* basis...localized orbital test
Cnv 3

P 15.0
O 8.0 0.0000000000 0.0 1.4701
H 1.0 1.2335928631 0.0 -0.6421021244
$end