Surface potential energy

[Ibtissem Jendoubi]

Dear Molpro users,

i performed the surface potential energy calculations for triatomic molecule using Molpro 2012 but i invetigate this erreur message

incontered below-occupied eigenvalues in virtual block. i would be grateful if anyone could suggesr solving the error

Best regards,

Ibtissem

my input file:

memory,200,m

       GPRINT,orbital,civector;

     mMg=24.3050

     mH=1.00784

     R1= 1.7297 ang;

 POT_SHIFT=-0.0  CM-1

    pot(1)=0.

    k=0

    tet=[0.0]

    do j=1,#tet

R=[50.0,45.0,40.0,35.0,30.0,28.0,26.0,25.0,24.0,23.0,22.0,21.0,20.0,19.0,18.0,17.5,17.0,16.5,16.0,15.8,15.6,15.4,15.2,15.0,14.9,14.8,14.7,14.6,14.5,14.4,14.3,14.2,14.1,14.0,13.9,13.8,13.7,13.6,13.5,13.4,13.3,13.2,13.1,13.0,12.9,12.8,12.7,12.6,12.5,12.4,12.3,12.2,12.1,12.0,11.9,11.8,11.7,11.6,11.5,11.4,11.3,11.2,11.1,11.0,10.9,10.8,10.7,10.6,10.5,10.4,10.3,10.2,10.1,10.0,9.9,9.8,9.7,9.6,9.5,9.4,9.3,9.2,9.1,9.0,8.9,8.8,8.7,8.6,8.5,8.4,8.3,8.2,8.1,8.0,7.9,7.8,7.7,7.6,7.5,7.4,7.3,7.2,7.1,7.0,6.9,6.8,6.7,6.6,6.5,6.4,6.3,6.2,6.1,6.0,5.9,5.8,5.7,5.6,5.5,5.4,5.3,5.2,5.1,5.0,4.9,4.8,4.7,4.6,4.5,4.4,4.3,4.2,4.1,4.0] Bohr

    do i=1,#R

    k=k+1

 !  {symmetry,X}

          zH=R(i)*cos(tet(j))

          xH=R(i)*sin(tet(j))

       geometry={0;

                 Mg,0, 0.0 , 0.0  , -0.1302;

                 H1,0, 0.0 , 0.0  ,  3.1385;

                 H2,0,xH,0.0,zH;}

   basis={default,avtz;

          }

    teta(k)=tet(j)

    RR(k)=R(i)

     dummy;

     {hf;wf,14,1,0;accu,14;}

     {multi;occ,6,1,1,0;wf,14,1,0; maxit,150;}

     {ci;wf,14,1,0; maxit,150;}

     eccsdtf12tot1a(k)=energy(1)

     eccsdtf12tot1b(k)=energy(2)

     eci_tot(k)=energy(1)

     pop;

     label:

     text, calculation for MgH

     dummy,H2;

     {hf;wf,13,1,1;accu,14;}

     {uccsd(t)-f12,df_basis=avtz/mp2fit,ri_basis=avtz/mp2fit,\

     df_basis_exch=avtz/mp2fit,SCALE_TRIP=1,thrvar=1.e-14; maxit,150;\

     wf,33,1,1;}

     {multi;wf,13,1,1; maxit,150;}

     {ci;wf,13,1,1; maxit,150;}

     eccsdtf12mol1a(k)=energy(1)

     eccsdtf12mol1b(k)=energy(2)

     eci_mol(k)=energy(1)

     text, calculation for H2

     dummy,Mg,H1;

     {hf;wf,1,1,1;accu,14;}

     {ccsd(t)-f12,df_basis=avtz/mp2fit,ri_basis=avtz/mp2fit,\

     df_basis_exch=avtz/mp2fit,SCALE_TRIP=1,thrvar=1.e-14; maxit,150;\

      wf,2,1,0;}

       eccsdtf12at1a(k)=energy(1)

      eccsdtf12at1b(k)=energy(2)

      pop;

       {multi;wf,1,1,1; maxit,150;}

       {ci;wf,1,1,1; maxit,150;}

      eci_atom(k)=energy(1)

    pot1a(k)=((eccsdtf12tot1a(k)-eccsdtf12mol1a(k)-eccsdtf12at1a(k))*tocm)-POT1A_SHIFT                     !MRCI total energy in cm-1

    pot1b(k)=((eccsdtf12tot1b(k)-eccsdtf12mol1b(k)-eccsdtf12at1b(k))*tocm)-POT1B_SHIFT                     !MRCI total energy in cm-1

    pot_inter(k)=((eci_tot(k)-eci_mol(k)-eci_atom(k))*tocm)-POT_SHIFT                     !MRCI total energy in cm-1

     table,teta,RR,pot1a,pot_inter,

     digits,2,2,8,8,8,8,8,8,8,8;

     enddo;

     enddo;

[Ibtissem Jendoubi]