ROHF open-shell singlet problem

[Jacek Klos]

Maybe you could try to force Molpro to use C_2v symmetry
in calculations. Probably it will
help to define occupational scheme you require. This can be done in
geometry card by inserting X,Y letters.

Also you have 24 electrons as I can see in wf card and you have 13
orbitals occupied in occ card. This is inconsistent with number of
electrons. Here is problem too I guess.

Good luck,

Best regards

Jacek Klos



On Wed, 16 May 2001, Edward Byrd wrote:

>
> 	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
>
>
>
>

-- 
Jacek A. Klos
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