ROHF open-shell singlet problem (fwd)

[H.-J. Werner]

You cannot do open-shell singlets with the rhf program, but you can
use the mcscf program.
H.-J. Werner
> 
> 
>       I am trying to run the 1^B_2 state of MoP_2 with the LANL2DZ basis
> set.  I am unable to get the SCF routine to give a correct guess for the
> occupation (alpha: 6-2-3-1, beta: 5-2-4-1 in Molpro notation).  Included
> is my input file.  In trying to force the correct occupation, I run
> into the (elec+spin)/2 in the WF card does not equal the number of
> orbitals problem.  Any help would be appreciated. Thanks. 
> Edward Byrd
> ------------------------------------------------------------------------
> 
> ***,Geometry optimizations for MoP2
> memory,100,m
> gthresh,energy=1.d-8
> alpha=98.6346 degree
> r=2.4059 ang
> geometry={Mo               !define z-matrix
>           P1,Mo,r;
>           P2,Mo,r,P1,alpha}
> 
> 
> basis={
> ! MOLYBDENUM   (5S,6P,4D) -> [3S,3P,2D]                          
> s,MO,0.236100000E+01,0.130900000E+01,0.450000000E+00,0.168100000E+00,0.423000000E-01
> c,1.3,-0.912176000E+00, 0.114774530E+01, 0.609710900E+00
> c,1.4, 0.813925900E+00,-0.113600840E+01,-0.116115920E+01, 0.100647860E+01
> c,5.5, 0.100000000E+01
> p,MO,0.489500000E+01,0.104400000E+01,0.387700000E+00,0.499500000E+00,0.780000000E-01,0.247000000E-01
> c,1.3,-0.908258000E-01, 0.704289900E+00, 0.397317900E+00
> c,4.5,-0.108194500E+00, 0.103680930E+01
> c,6.6, 0.100000000E+01
> d,MO,0.299300000E+01,0.106300000E+01,0.372100000E+00,0.117800000E+00
> c,1.3, 0.527063000E-01, 0.500390700E+00, 0.579402400E+00
> c,4.4, 0.100000000E+01
> 
> ! Effective Core Potentials
> ! -------------------------
> ECP,mo,28,3;
> 5; ! f potential    
> 0, 537.966781,-.04694920;
> 1, 147.898294,-20.208008;
> 2, 45.7358898,-106.21163;
> 2, 13.2911467,-41.810737;
> 2, 4.70599610,-4.2054103;
> 3; ! s-f potential  
> 0, 110.299176,2.80637170;
> 1, 23.2014645,44.5162012;
> 2, 5.35301310,82.7785227;
> 4; ! p-f potential  
> 0, 63.2901397,4.94208760;
> 1, 23.3315302,25.8604976;
> 2, 24.6759423,132.470874;
> 2, 4.64930400,57.3149794;
> 5; ! d-f potential  
> 0, 104.483998,3.00545910;
> 1, 66.2307245,26.3637851;
> 2, 39.1283176,183.384920;
> 2, 13.1164437,98.4453068;
> 2, 3.62802630,22.4901377;
> ! PHOSPHORUS   (3s,3p) -> [2s,2p]                                
> s,P ,0.151600000E+01,0.336900000E+00,0.121100000E+00
> c,1.2,-0.586208900E+00, 0.129943760E+01
> c,3.3, 0.100000000E+01
> p,P ,0.370500000E+01,0.393400000E+00,0.119000000E+00
> c,1.2,-0.691472000E-01, 0.101619880E+01
> c,3.3, 0.100000000E+01
> 
> 
> ! Effective Core Potentials
> ! -------------------------
> ECP,p ,10,2;
> 5; ! d   potential  
> 1, 462.121142,-10.000000;
> 2, 93.6863701,-79.486466;
> 2, 21.2349094,-28.366825;
> 2, 6.33884150,-9.8577589;
> 2, 2.06206840,-1.0163783;
> 5; ! s-d potential  
> 0, 78.0831823,3.00000000;
> 1, 58.9576810,12.9104154;
> 2, 36.0571255,150.025030;
> 2, 11.2464453,71.7083146;
> 2, 2.67575610,23.0397012;
> 6; ! p-d potential  
> 0, 75.1617880,5.00000000;
> 1, 57.4544041,6.34465070;
> 2, 47.9481748,198.558510;
> 2, 18.4588360,111.147082;
> 2, 5.94141900,40.3944144;
> 2, 1.84875070,6.44832330;
> }
>        
> int                        !compute integrals
> hf;wf,24,3,0               !do scf
> occ,6,2,4,1
> closed,5,2,3,1
> 
> 
> 
> 


--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart
Tel: (0049) 711 / 685 4400
Fax: (0049) 711 / 685 4442
email: werner at theochem.uni-stuttgart.de