[molpro-user] problem with the iodine containing system

[Berkay Sütay]

Dear MOLPRO users,

i want to perform an CCSD(T) ab initio calculation (incl. BSSE  
correction) for iodine containing system (actually for the interaction  
of two simple molecules one contains the iodine atoms). I have choosed  
the basis for iodine from the library "AV5Z-PP" and tried to specify  
this set for iodine, and also the other set AVDZ for the remaining  
atoms. Can you please correct my input, cause it does not work,  
something is wrong that i've done.

my input is:


memory,100,m
gthresh,energy=1d-8,orbital=1d-7
basis
H=avdz     ! Use basis avdz for H
C=avdz     ! Use basis avdz for C
I=av5z-pp  ! Use basis av5z-pp for I
angstrom
geomtyp=xyz
geometry={
  20
  dimer
  C1                  -3.75910115    0.64711571    0.69235083
  C2                  -2.57913404    0.62966346    1.39374632
  C3                  -1.33294181    0.59905842    0.70950646
  C4                  -1.32494495    0.58714933   -0.70928869
  C5                  -2.56169581    0.60588731   -1.41027546
  C6                  -3.75068167    0.63508650   -0.72360001
  H1                  -0.11283927    0.58996036    2.51063827
  H2                  -4.72436334    0.67071565    1.21932517
  H3                  -2.57594449    0.63877144    2.49403609
  C7                  -0.09583899    0.58020454    1.41050692
  C8                  -0.07825422    0.55665584   -1.39277513
  H4                  -2.54462981    0.59623303   -2.51030933
  H5                  -4.70931890    0.64962917   -1.26276598
  C9                   1.10179376    0.53892870   -0.69140510
  C10                  1.09320623    0.55073790    0.72474470
  H6                  -0.08104507    0.54757179   -2.49308329
  H7                   2.06700965    0.51507158   -1.21838427
  H8                   2.05188418    0.53611365    1.26382251
  I1                   0.17758084    3.33741502   -0.03775685
  I2                  -2.48236187    3.35394195   -0.03213088
}
int
! --- dimer ---
{hf;wf}
e_dim_hf=energy
{ccsd(t);wf}
optg
e_dim_mp2=emp2
e_dim_ccsd=energc
e_dim_ccsdt=energt(1)
! --- monomerA-CP  ---
dummy,C1,C2,C3,C4,C5,C6,C7,C8,C9,C10,H1,H2,H3,H4,H5,H6,H7,H8
{hf;wf}
e_mA_CP_hf=energy
{ccsd(t);wf}
e_mA_CP_mp2=emp2
e_mA_CP_ccsd=energc
e_mA_CP_ccsdt=energt(1)
! --- monomerB-CP  ---
dummy,I1,I2
{hf;wf}
e_mB_CP_hf=energy
{ccsd(t);wf}
e_mB_CP_mp2=emp2
e_mB_CP_ccsd=energc
e_mB_CP_ccsdt=energt(1)
e_int_hf = e_dim_hf - e_mA_CP_hf - e_mB_CP_hf
e_int_mp2 = e_dim_mp2 - e_mA_CP_mp2 - e_mB_CP_mp2
e_int_ccsd=e_dim_ccsd-e_mA_CP_ccsd-e_mB_CP_ccsd
e_int_ccsdt=e_dim_ccsdt-e_mA_CP_ccsdt-e_mB_CP_ccsdt



hope to hear good suggestions from you.

Berkay Sütay, Res. Ass.
Istanbul Technical University
Chemistry Department
Quantum Mechanics & Nuclear Chemistry
34469 Maslak, Istanbul