[molpro-user] problem with the iodine containing system
ozan k
snow6.junk at gmail.com
Fri Mar 2 16:08:08 GMT 2012
Hi Berkay,
I played with your input a little bit and I think this should work fine.
Ozan
memory,100,m
gthresh,energy=1d-8,orbital=1d-7
angstrom
geomtyp=xyz
geometry={
20
dimer
C -3.75910115 0.64711571 0.69235083
C -2.57913404 0.62966346 1.39374632
C -1.33294181 0.59905842 0.70950646
C -1.32494495 0.58714933 -0.70928869
C -2.56169581 0.60588731 -1.41027546
C -3.75068167 0.63508650 -0.72360001
H -0.11283927 0.58996036 2.51063827
H -4.72436334 0.67071565 1.21932517
H -2.57594449 0.63877144 2.49403609
C -0.09583899 0.58020454 1.41050692
C -0.07825422 0.55665584 -1.39277513
H -2.54462981 0.59623303 -2.51030933
H -4.70931890 0.64962917 -1.26276598
C 1.10179376 0.53892870 -0.69140510
C 1.09320623 0.55073790 0.72474470
H -0.08104507 0.54757179 -2.49308329
H 2.06700965 0.51507158 -1.21838427
H 2.05188418 0.53611365 1.26382251
I 0.17758084 3.33741502 -0.03775685
I -2.48236187 3.35394195 -0.03213088
}
basis={
H=avdz ! Use basis avdz for H
C=avdz ! Use basis avdz for C
I=av5z-pp ! Use basis av5z-pp for I
}
int
! --- dimer ---
hf
ccsd(t)
optg
e_dim_hf=energy
e_dim_mp2=emp2
e_dim_ccsd=energc
e_dim_ccsdt=energt(1)
! --- monomerA-CP ---
dummy,C,H
hf
ccsd(t)
e_mA_CP_hf=energy
e_mA_CP_mp2=emp2
e_mA_CP_ccsd=energc
e_mA_CP_ccsdt=energt(1)
! --- monomerB-CP ---
dummy,I
hf
ccsd(t)
e_mB_CP_hf=energy
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
On 03/02/2012 06:08 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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