***, H2CS
! int. energy, ccsd(t), avqz+bond
gthresh,energy=1.d-10,gradient=1.d-3,step=1.d-3
gprint,basis,orbital,civector

MEMORY,120.0,M;
file,2,hes9.t13r3,new;

basis=avqz
basis    ! bond functions Cybulski&Toczylowski 1999 "33221"
s,h,0.94,0.34,0.12;
p,h,0.94,0.34,0.12;
d,h,0.64,0.23;
f,h,0.64,0.23;
g,h,0.35;
end
  
!basis=avtz
!basis   ! bond functions Tao&Pan 1992 "3321" corrected after PV email 28/09/04
!s,h,0.9,0.3,0.1;
!p,h,0.9,0.3,0.1;
!d,h,0.6,0.2;
!f,h,0.3;
!end
  
geometry={y;
A,C,xC1,0,zC1
A,S,xS1,0,zS1
A,H1,xH1,yH1,zH1
A,H2,xH2,yH2,zH2
A,H,0,0,zBond
}
  
rCS =2.900619 bohr ! eq.CS @ 1.534941 ang ie 2.900619 bohr
the1=[0] degree  !
the2=[0] degree  !
phi2=[90] degree  !
rHH = 1.44876/2 bohr !

!RHe=[16,15.75,15.5,15.25,15,14.75,14.5,14.25,14,13.75,13.5,13.25,13,12.75,12.5,12.25,12,11.75,11.5,11.25,11,10.75,10.5,10.25,10] bohr
!RHe=[16,10,9.75,9.5,9.25,9,8.75,8.5,8.25,8,7.75,7.5,7.25,7,6.75,6.5,6.25,6,5.75,5.5,5.25,5,4.75,4.5,4.25,4,3.75,3.5] bohr
!Rhe=[4.5,4.45,4.4,4.35,4.3,4.25] bohr
Rhe=[5.] bohr
i=0
do j=1,#RHe        ! start geometry loop#1
R=RHe(j)
do k1=1,#the1        ! start geometry loop#2
theta1=the1(k1)
!do m=1,#rsm        ! start geometry loop#3
do k2=1,#the2        ! start geometry loop#3
theta2=the2(k2)
do k3=1,#the3        ! start geometry loop#4
phi = phi2(k3)

i=i+1
Ri(i)=R
th1(i)=theta1
th2(i)=theta2
ph(i) = phi

rC1=rCS*(32.06600)/(32.066+12.01161)
rS1=rCS*(12.01161)/(32.066+12.01161)

b=R/2 bohr
 
xC1=-1.0d0*rC1*sin(theta1) bohr
zC1=-1.0d0*rC1*cos(theta1) bohr
xS1=1.0d0*rS1*sin(theta1) bohr
zS1=1.0d0*rS1*cos(theta1) bohr
zBond= b bohr

xH1 = rHH*sin(theta2)*cos(phi) bohr
yH1 = rHH*sin(theta2)*sin(phi) bohr
zH1 = rHH*cos(theta2) bohr

xH2 = -rHH*sin(theta2)*cos(phi) bohr
yH2 = -rHH*sin(theta2)*sin(phi) bohr
zH2 = R - rHH*cos(theta2) bohr


text, echo data: R=$R theta1=$theta1 theta2=$theta2 phi=$phi zBond=$zBond
 
text,calculations for complex
dummy,H
hf;wf,24,1,0;shift,-0.3;
ehf1_HHCS=energy
ccsd(t)
maxiter,50;
eccsdt_HHCS=energy(1)
 
text,cp calculations for CS
dummy,He,H,H1,H2
hf;wf,22,1,0;orbital,2131.2;shift,-0.3;
ehf1_CS=energy
ccsd(t)
orbit,2131.2
maxiter,50;
eccsdt_CS=energy(1)
 
text,cp calculations for HH
dummy,S,C,H
hf;wf,22,1,0;shift,-0.3;
ehf_HH=energy
ccsd;
eccsd_HH=energy
 
int_escf1(i)=(ehf1_HHCS-ehf1_CS-ehf_He)*1000000        !interaction E(microEh)
int_ecc(i)=(eccsdt_HHCS-eccsdt_CS-eccsd_HH)            !interaction E(Eh)
int_ecc_mh(i)=(eccsdt_HHCS-eccsdt_CS-eccsd_HH)*1000000 !interaction E(microEh)
int_ecc_wn(i)=(eccsdt_HHCS-eccsdt_CS-eccsd_HH)*tocm    !interaction E(cm-1)

enddo ! end geometry loop#4
enddo ! end geometry loop#3
enddo ! end geometry loop#2
enddo ! end geometry loop#1

table,Ri,th1,th2,ph,int_ecc_mh,int_ecc_wn,int_ecc,int_escf1
---;

