! K Rb dimer
***,Potasium Rubidium dimer complex

memory,250,M


aoint,compress=2


gthresh,twoint=1.e-15,oneint=1.e-15,energy=1.d-9

basis = {

!
! POTASSIUM       (4s,5p,4d) -> [2s,3p,2d]
! POTASSIUM       (4s,5p,4d) -> [2s,3p,2d]
! s, K , ks1, ks2, ks3, ks4, ks5, ks6, ks7, ks8, ks9

! s, K , 0.93120*ksscale,0.4170*ksscale,0.26760*ksscale,0.1448*ksscale,0.02815*ksscale,0.0055*ksscale,0.0026*ksscale
s, K , 0.4170*ksscale,0.26760*ksscale,0.1448*ksscale,0.02815*ksscale,0.0055*ksscale,0.0026*ksscale
s, K , 0.0724*ksscale,0.014075*ksscale
p, K , 0.133*kpscale,0.05128*kpscale,0.01642*kpscale,0.0052*kpscale,0.0022*kpscale
! d, K , 1.25500*kdscale,0.44320*kdscale,0.109*kdscale,0.02994*kdscale,0.01013*kdscale,0.00370*kdscale,0.0018*kdscale
d, K , 0.44320*kdscale,0.109*kdscale,0.02994*kdscale,0.01013*kdscale,0.00370*kdscale,0.0018*kdscale
f, K , 0.015,0.005
! S. Magnier and Ph. Mille, Phys. Rev. A 54, 204 (1996)

! RUBIDIUM       (4s,5p,4d) -> [2s,3p,2d]
! RUBIDIUM       (4s,5p,4d) -> [2s,3p,2d]
! s, Rb, 2.5*rbsscale, 1.2925*rbsscale, 0.824992*rbsscale, 0.5*rbsscale, 0.234682*rbsscale, 0.032072*rbsscale, 0.013962*rbsscale, 0.00575*rbsscale, 0.0025*rbsscale
s, Rb, 0.824992*rbsscale, 0.5*rbsscale, 0.234682*rbsscale, 0.032072*rbsscale, 0.013962*rbsscale, 0.00575*rbsscale, 0.0025*rbsscale
s, Rb, 0.117341*rbsscale,0.0586705*rbsscale
p, Rb, 0.25*rbpscale, 0.128*rbpscale, 0.040097*rbpscale, 0.03*rbpscale, 0.014261*rbpscale, 0.00485*rbpscale
d, Rb, 0.328807*rbdscale, 0.2*rbdscale, 0.096036*rbdscale, 0.026807*rbdscale, 0.009551*rbdscale, 0.0004*rbdscale
f, Rb, 0.200000, 0.10000, 0.050000, 0.005000
! M. Aymar and O. Dulieu, J. Chem. Phys. 122, 204302 (2005)

! Effective core Potentials
! -------------------------
ECP, rb, 36, 3 ;
1;                                                                              !  f-ul potential
2,1.000000000,0.000000000;
1;                                                                              !  s-ul potential
2,1.012000000,45.272000000;
1;                                                                              !  p-ul potential
2,0.303600000,2.830000000;
1;                                                                              !  d-ul potential
2,0.383800000,-1.975000000;


!  Stuttgart
ECP, k, 18, 3 ;
1;                                                                              !  f-ul potential
2,1.000000000,0.000000000;
1;                                                                              !  s-ul potential
2,0.853000000,13.564000000;
1;                                                                              !  p-ul potential
2,0.369600000,2.648000000;
1;                                                                              !  d-ul potential
2,0.663900000,-4.517000000;
}

r12=4.06807542d0/2.d0
r34=4.06807542d0/2.d0
R=10.d0
theta1=60.0d0
theta2=60.0d0
phi=30.0d0

ass=-8435.62834434d0 cm-1

!do i = 1, 31
do i = 25, 31

R = 90.d0 - (i-1)*2.5d0

angstrom
geometry={
q1
q2      1       R
K1      1       r12      2      theta1
K2      2       r34      1      theta2    3      phi
Rb1     1       r12      3      180.0     4      phi+180.0
Rb2     2       r34      4      180.0     3      phi+180.0
}
cpp,init,2
K,1,5.354,0.0,0.0,0.29;
Rb,1,8.67,0.0,0.0,0.23

!{hf,accu=10;wf,4,1,0;start,h0}
{hf,accu=10;wf,4,1,0;}
{ccsd(T),maxit=200;diis,1,1,25,2;}
emol=energy


symmetry,nosym
angstrom
geometry={
q1
q2      1       R
K1      1       r12      2      theta1
K2      2       r34      1      theta2     3      phi
Rb1     1       r12      3      180.0     4      phi+180.0
Rb2     2       r34      4      180.0     3      phi+180.0
}
dummy,rb1,k2,rb2
cpp,init,1
K,1,5.354,0.0,0.0,0.29;

{rhf,accu=10;wf,1,1,1;start,h0}
show,i

ek1=energy


symmetry,nosym
angstrom
geometry={
q1
q2      1       R
K1      1       r12      2      theta1
K2      2       r34      1      theta2     3      phi
Rb1     1       r12      3      180.0     4      phi+180.0
Rb2     2       r34      4      180.0     3      phi+180.0
}
dummy,k1,k2,rb2
cpp,init,1
Rb,1,8.67,0.0,0.0,0.23
{rhf,accu=10;wf,1,1,1;start,h0}
show,i

erb1=energy

symmetry,nosym
angstrom
geometry={
q1
q2      1       R
K1      1       r12      2      theta1
K2      2       r34      1      theta2     3      phi
Rb1     1       r12      3      180.0     4      phi+180.0
Rb2     2       r34      4      180.0     3      phi+180.0
}
dummy,K1,Rb1,Rb2
cpp,init,1
K,1,5.354,0.0,0.0,0.29;
{rhf,accu=10;wf,1,1,1;start,h0}
show,i

ek2=energy

symmetry,nosym
angstrom
geometry={
q1
q2      1       R
K1      1       r12      2      theta1
K2      2       r34      1      theta2     3      phi
Rb1     1       r12      3      180.0     4      phi+180.0
Rb2     2       r34      4      180.0     3      phi+180.0
}
dummy,k1,rb1,k2
cpp,init,1
Rb,1,8.67,0.0,0.0,0.23
{rhf,accu=10;wf,1,1,1;start,h0}
show,i

erb2=energy

if(i.eq.1) then
	en(i) = 0.d0
    ass=(emol-ek1-ek2-erb1-erb2)*tocm
else
    en(i)=(emol-ek1-ek2-erb1-erb2)*tocm - ass
endif
rc(i)=R
rij(i)=r12
rkl(i)=r34
t1(i)=theta1
t2(i)=theta2
dih(i)=phi

table,rc,rij,rkl,t1,t2,dih,en;digits,10,10,10,4,4,4,15

end do
