*** LiCs

 memory,650,M   

mass,iso,Li=7.01600455,Cs=132.90544687,print;  !  7Li133Cs isotopomer 

 gprint,basis;
 gexpec,dm,lz;

r = 2.56, angstrom;
geometry={Li;Cs,Li,r}
   
basis={
!----------------------------------------------------------------------
! Basis Set Exchange
! Version v0.8.10
! https://www.basissetexchange.org
!----------------------------------------------------------------------
!   Basis set: aug-cc-pCVQZ
! Description: QZP Quadruple Zeta + Polarization + Tight Core + Diffuse
!        Role: orbital
!     Version: 0  (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
!
! lithium              (16s,10p,6d,4f,2g) -> [9s,8p,6d,4f,2g]
s, LI , 6601.0000000, 989.7000000, 225.7000000, 64.2900000, 21.1800000, 7.7240000, 3.0030000, 1.2120000, 0.4930000, 0.0951500, 0.0479100, 0.0222000, 0.0063600, 5.6140000, 1.8600000, 0.6160000
c, 1.12, 0.0001170, 0.0009110, 0.0047280, 0.0191970, 0.0630470, 0.1632080, 0.3148270, 0.3939360, 0.1969180, 0.0099970, -0.0054020, 0.0017040
c, 1.12, -0.0000180, -0.0001420, -0.0007410, -0.0030200, -0.0101230, -0.0270940, -0.0573590, -0.0938950, -0.1210910, 0.2766080, 0.5495480, 0.2773850
c, 10.10, 1.0000000
c, 11.11, 1.0000000
c, 12.12, 1.0000000
c, 13.13, 1.0000000
c, 14.14, 1.0000000
c, 15.15, 1.0000000
c, 16.16, 1.0000000
p, LI , 6.2500000, 1.3700000, 0.3672000, 0.1192000, 0.0447400, 0.0179500, 0.0075600, 9.7850000, 2.5930000, 0.6870000
c, 1.6, 0.0033880, 0.0193160, 0.0791040, 0.2740950, 0.5194880, 0.2844230
c, 4.4, 1.0000000
c, 5.5, 1.0000000
c, 6.6, 1.0000000
c, 7.7, 1.0000000
c, 8.8, 1.0000000
c, 9.9, 1.0000000
c, 10.10, 1.0000000
d, LI , 0.3440000, 0.1530000, 0.0680000, 0.0266000, 10.6020000, 3.0660000
c, 1.1, 1.0000000
c, 2.2, 1.0000000
c, 3.3, 1.0000000
c, 4.4, 1.0000000
c, 5.5, 1.0000000
c, 6.6, 1.0000000
f, LI , 0.2460000, 0.1292000, 0.0552000, 6.6830000
c, 1.1, 1.0000000
c, 2.2, 1.0000000
c, 3.3, 1.0000000
c, 4.4, 1.0000000
g, LI , 0.2380000, 0.1050000
c, 1.1, 1.0000000
c, 2.2, 1.0000000

!----------------------ZAY NEW BASIS SET-----------------------------------------------  
ecp,Cs,46,3,3;
 
   5;                                                                              
      2,0.9385000,-0.7891670;                                                      
      2,2.3163000,-8.4211580;
      2,6.0073000,-30.9854430;
      2,20.3797000,-95.0347770;
      1,59.3289000,-30.0796030;
   7;                                                                              
      2,1.3853000,42.6275393;
      2,1.6324000,-137.2775732;
      2,2.2058000,274.5368111;
      2,3.2215000,-278.9702268;
      2,4.6496000,198.7613469;
      1,15.1525000,27.5839919;
      0,19.0005000,3.7487319;
   7;                                                                              
      2,1.2595000,49.1289300;
      2,1.4417000,-147.1018150;
      2,1.8764000,266.9985100;
      2,2.6575000,-282.5339130;
      2,3.6387000,186.1228590;
      1,10.6532000,23.5233450;
      0,14.6806000,5.8232130;
   7;                                                                               
      2,0.7681000,32.2663170;
      2,0.8746000,-98.8452670;
      2,1.1077000,174.2264550;
      2,1.4823000,-201.4426980;
      2,1.9202000,127.4942760;
      1,6.2183000,31.8622670;
      0,17.3881000,6.6630060;
   7;                                                                              
      2,1.25950000,1.94760100*1.021;
      2,1.44170000,-8.96229300*1.021;
      2,1.87640000,27.96613800*1.021;
      2,2.65750000,-39.00538900*1.021;
      2,3.63870000,14.02042900*1.021;
      1,10.65320000,-3.13781600*1.021;
      0,14.68060000,0.07804800*1.021;
   7;
      2,0.768100,0.137975*1.10/2.0;
      2,0.874600,-1.014165*1.10/2.0;
      2,1.107700,3.320378*1.10/2.0;
      2,1.482300,-4.864739*1.10/2.0;
      2,1.920200,2.482665*1.10/2.0;
      1,6.218300,-0.109140*1.10/2.0;
      0,17.38810,0.010959*1.10/2.0;
   5;
      2,0.938500,-0.012565;
      2,2.316300,0.017585;
      2,6.007300,0.040867;
      2,20.37970,-0.094319;
      1,59.32890,0.291130;
                                                                                   
   s,Cs,0.8433000,0.5655000,0.1766000,0.0760000,0.0327000,0.0167000,0.0051000,0.0017000,0.0005
   p,Cs,1.4640000,0.4231000,0.1560000,0.0659000,0.0279000,0.0113000,0.0033000,0.001
   d,Cs,1.6150000,0.4547000,0.1690000,0.0510000,0.0210000,0.0070000,0.0023
   f,Cs,0.2200000,0.0750000,0.0250000,0.008
   g,Cs,0.0750000,0.0250000
}


cpp,init,2;
Li,1,0.1915,,,0.210;   
Cs,2,15.687,,,0.2765; !0.2765 for P; !0.2425; for D 
 
 {hf;occ,3,1,1,0;wf,10,1,0;}
 {multi,maxit=100; occ,14,8,8,2; closed,3,1,1,0; wf,12,4,2; state,1; wf,12,4,0; state,1; wf,12,2,2; state,5; wf,12,3,2; state,5; wf,12,2,0; state,5; wf,12,3,0; state,5; wf,12,1,0; state,10; wf,12,1,2; state,10;}

 {ci,nocheck; occ,14,8,8,2; core,3,1,1,0; wf,12,1,0; option,nstati=10; state,6; save,3015.2;}
 {ci,nocheck; occ,14,8,8,2; core,3,1,1,0; wf,12,3,2; option,nstati=5; state,3; save,3011.2}
 {ci,nocheck; occ,14,8,8,2; core,3,1,1,0; wf,12,2,2; option,nstati=5; state,3; save,3010.2}
 {ci;hlsmat,ecp,3010.2,3011.2;options,matel=1;}
 {ci;tranls,3010.2,3011.2,2.0,2.0,ecplsz;}
 {ci;tranls,3010.2,3011.2,2.0,2.0,lsz;}
 {ci,nocheck; occ,14,8,8,2; core,3,1,1,0; wf,12,3,0; option,nstati=5; state,3; save,3013.2}
 {ci;hlsmat,ecp,3010.2,3013.2;options,matel=1;}
 {ci;tranls,3010.2,3013.2,0.0,0.0,ecplsz;}
 {ci,nocheck; occ,14,8,8,2; core,3,1,1,0; wf,12,1,2; option,nstati=10; state,6; save,3014.2}
 {ci;hlsmat,ecp,3011.2,3014.2;options,matel=1;}
 {ci;tranls,3011.2,3014.2,2.0,0.0,ecplsx;}
 {ci;trans,3010.2,3014.2,dm,lop;}
 {ci;hlsmat,ecp,3013.2,3014.2;options,matel=1;}
 {ci;tranls,3013.2,3014.2,0.0,2.0,ecplsx;}
 {ci;trans,3013.2,3015.2,dm,lop;}
 {ci;hlsmat,ecp,3010.2,3015.2;options,matel=1;}
 {ci;tranls,3010.2,3015.2,2.0,0.0,ecplsy;}
 {ci;tranls,3010.2,3015.2,2.0,0.0,lsy;}
