[molpro-user] active space problem

Fri Dec 22 11:47:46 CET 2017

  Dear Molpro User and Developers:
   I am a beginer student  learning the molpro softwere.
   I was trying to obtain the potential energy curves of Rb_2 molecule for
singlet segma and pi states. But it gives an error.  Beacause I unable to
put the active space part. Although I have read molpro manual but I could
not understand. 

I am attachig the input file and output file for Rb_2 system.

Can any one help me out the solution and suggest me how to choose active
space for a diatomic system.

   Thanks in advance
   Dibyendu Sardar
   Senior Research Fellow
   Indian Association for the Cultivation
   of Science, India

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***,OH(2Sig+)-Ar linear
memory,90,m
r=[3.50,3.60,3.70,3.80,3.90,4,4.10,4.2,4.3,4.4,4.5,4.6,4.7,4.8,4.9,5,5.1,\
5.2,5.3,5.4,5.5,5.6,5.7,5.8,5.9,6,6.1,6.2,6.3,6.4,6.5,6.6,6.7,6.8,6.9,\
7,7.10,7.2,7.3,7.4,7.5,7.6,7.7,7.8,7.9,8,8.1,8.2,8.3,8.4,8.5,8.6,8.9,9,\
9.1,9.2,9.3,9.4,9.5,9.6,9.7,9.8,9.9,10,10.1,10.2,10.3,10.4,\
10.5,10.6,10.7,10.8,10.9,11,11.1,11.2,11.3,11.4,11.5,11.6,11.7,\
11.8,11.9,12,12.2,12.4,12.6,12.8,13,13.5,14,15,16,17,18,19,20,20.1,\
20.2,20.3,20.4,20.5,20.6,20.7,20.8,20.9,30,30.1,30.2,30.3,30.4,30.5,31,32,33,34,35,36,37,38,39,40],angstrom
![2.0,2.1,1.7,1.8,1.9,2,2.1,2.2,2.3,2.4,2.5,2.6,2.7,2.8,2.9,\!
do i=1,#r                    !distance of atom from center of mass

geomtyp=xyz
geometry={
2
ang
rb1          0.0000000000        0.0000000000        0.00
rb2          0.0000000000        0.0000000000        r(i)}

basis={
!  Def2-QZVPPD  EMSL  Basis Set Exchange Library   12/14/17 10:31 PM
! Elements                             References
! --------                             ----------
! H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn: Dmitrij Rappoport and F. Furche, Property-optimized Gaussian basis sets for molecular response calculations, J. Chem. Phys. 133, 134105 (2010).
! 
!
! RUBIDIUM       (8s,8p,5d,3f) -> [7s,5p,4d,3f]
! RUBIDIUM       (8s,8p,5d,3f) -> [7s,5p,4d,3f]
s, RB , 7.4744618040, 6.7296180594, 2.7822883445, 0.53494544647, 0.22522959349, 0.50765580412E-01, 0.26940281781E-01, 0.13051395489E-01
c, 1.2, 0.26999390986, -0.42624989529
c, 3.3, 1
c, 4.4, 1
c, 5.5, 1
c, 6.6, 1
c, 7.7, 1
c, 8.8, 1
p, RB , 5.9998960731, 3.2040784712, 0.86991979950, 0.44104169728, 0.22139898232, 0.10679039696, 0.33292658822E-01, 0.12847003750E-01
c, 1.4, 0.54568549670E-01, -0.26447792498, 0.50033505958, 0.75243449327
c, 5.5, 1
c, 6.6, 1
c, 7.7, 1
c, 8.8, 1
d, RB , 4.6530655240, 0.44914033653, 0.10089577190, 0.27432280711E-01, 0.95353625581E-02
c, 1.2, -0.11653388661E-02, 0.15584297068
c, 3.3, 1
c, 4.4, 1
c, 5.5, 1
f, RB , 0.76580000000E-01, 0.48744000000, 1.1844800000
c, 1.1, 1
c, 2.2, 1
c, 3.3, 1

! Elements                             References
! --------                             ----------
! Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141.
! In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563?2569.
! Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113?11123.
! Rb(ecp-28), Cs(ecp-46): T.Leininger, A.Nicklass, W.Kuechle, H.Stoll, M.Dolg, A.Bergner, Chem. Phys. Lett., 1996, 255, 274?280.
! Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360?1366.
! 

! Effective core Potentials 
! ------------------------- 
ECP, rb, 28, 3 ;
1; !  f-ul potential 
2,3.8431140,-12.3169000;
3; !  s-ul potential 
2,5.0365510,89.5001980;
2,1.9708490,0.4937610;
2,3.8431140,12.3169000;
3; !  p-ul potential 
2,4.2583410,58.5689740;
2,1.4707090,0.4317910;
2,3.8431140,12.3169000;
3; !  d-ul potential 
2,3.0231270,26.2248980;
2,0.6503830,0.9628390;
2,3.8431140,12.3169000;
}

text,calculation for complex
{hf;wf,18,1,0
orbital,ignore_error;
}     !RHF for total system
e_hf(i)=energy

{multi
wf,18,1,0;state,4;
orbital,ignore_error;
}                      !CCSD(T) for total system
e_multi1(i)=energy(1)
e_multi2(i)=energy(2)
e_multi3(i)=energy(3)
{mrci,nocheck
wf,18,1,0;state,4;
}                      !mrci for total system
e_mrci1(i)=energy(1)
e_mrci2(i)=energy(2)
e_mrci3(i)=energy(3)
e_mrci4(i)=energy(4)
enddo
!e_hf_c=(e_hf-e_hf(#e_hf))
!e_multi_c=(e_multi-e_multi(#e_multi))! dissociation energy tends to zero
!e_mrci_c=(e_mrci-e_mrci(#e_mrci))

table,r,e_hf,e_mrci1,e_mrci2,e_mrci3,e_mrci4
save,Rb2-gs+ex.dat
!{table,r,e_hf,e_RbHe;range,1,#r-1;
!plot,file=’li2.plot’}
!put,molden,li2.molden