[molpro-user] problem with the iodine containing system

[Kirk Peterson]

Dear Berkay,

the first issue is that you need to enclose your basis set block in braces, e.g.,

basis={
H=avdz
C=avdz
I=av5z-pp
}

This does seem like a very unbalanced basis set to me however.

Also, if you want to use the defaults for the number of electrons, spin, etc.  you really don't want to include a "wf" directive without any arguments. Just leave it out completely. 

regards,

Kirk

On Mar 2, 2012, at 3:08 AM, Berkay Sütay wrote:

> 
> 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
> 
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