! EXAM 13.
! This run duplicates the POLYATOM calculation of
! D.Neumann + J.W.Moskowitz, J.Chem.Phys. 49,2056(1968)
! SCF convergence is a bit better today, so some of the
! results are not precisely the same.
!
! V(NE) = -199.1343308944
! V(EE) = 37.8955191906 T = 75.9557605127
! V(NN) = 9.2390200836 E(TOT)= -76.0440311075
! Mulliken charge(O)=-0.647398 Bond Order=0.905
! Density: O=286.491825 H=0.404989
! Moments: DZ= 2.093292
! QXX=-2.388660 QYY= 2.495390 QZZ=-0.106730
! OXXZ=-0.890363 OYYZ= 2.186855 OZZZ=-1.296492
! The XXYY component of the Cumulative Atomic
! Multipole Moments is -4.123862, for oxygen.
! Electric field/gradient: H(YZ)=+/-0.365168
! O(Z)=-0.060033 H(Y)=+/-0.006572 H(Z)=0.001233
! O(XX)=1.904862 O(YY)=-1.735887 O(ZZ)=-0.168975
! H(XX)=0.301208 H(YY)=-0.258153 H(ZZ)=-0.043055
! Potential: V(O)=-22.330374 V(H)=-1.006648
!
$CONTRL SCFTYP=RHF RUNTYP=ENERGY UNITS=BOHR ISPHER=1 $END
$SYSTEM TIMLIM=1 $END
$GUESS GUESS=HUCKEL $END
$ELMOM IEMOM=3 IAMM=4 CUM=.TRUE. $END
$ELFLDG IEFLD=2 $END
$ELPOT IEPOT=1 $END
$ELDENS IEDEN=1 $END
$DATA
Water...properties test...(10,5,2/4,1)/[5,3,2/2,1] basis
Cnv 2
Oxygen 8.0
S 2
1 31.3166 0.243991
2 76.232 0.152763
S 3
1 290.785 0.904785
2 1424.0643 0.121603
3 4643.4485 0.029225
S 2
1 4.6037 0.264438
2 12.8607 0.458240
S 2
1 0.9311 1.051534
2 9.7044 -0.140314
S 1
1 0.2825 1.0
P 3
1 7.90403 0.124190
2 35.1832 0.019580
3 2.30512 0.394730
P 1
1 0.21373 1.0
P 1
1 0.71706 1.0
D 1
1 1.5 1.0
D 1
1 0.5 1.0
Hydrogen 1.0 0.0 1.428036 1.0957706
S 3
1 0.65341 0.817238
2 2.89915 0.231208
3 19.2406 0.032828
S 1
1 0.17758 1.0
P 1
1 1.0 1.0
$END
Link to the log file of this example.
exam13 Log File
created on 6/20/2013