[molpro-user] silver dimer optimization input
Kirk Peterson
kipeters at wsu.edu
Mon Jul 11 17:46:03 BST 2011
Dear Berkay,
two issues:
1) just because you select a DK-contracted basis set does not mean that a DK calculation will be performed. You must also "turn-on" DK by including a "dkroll=1" command somewhere before the "int" directive.
2) I believe you either set nelec=92 or charge=2, but not both. Otherwise I think you'll get the +4 state.
If this doesn't help, I would carefully check you HF orbitals to make sure it has converged to the expected solution.
regards,
Kirk
On Jul 11, 2011, at 4:24 AM, Berkay Sütay wrote:
>
> Dear Molpro users,
>
> i want to perform a geometry optimization for silver dimer in which
> both silver atoms have +1 charge. The method i have chosen is
> CCSD(T)/aug-cc-pVTZ-DK and the Counterpoise BSSE correction is
> included. My input is as follows:
>
>
> memory,200,m
> gthresh,energy=1d-8,orbital=1d-7
> basis=aug-cc-pVTZ-DK
> symmetry,x,y
> angstrom
> geomtyp=xyz
> geometry={
> 2
> ag dimer
> ag1,0.0000000 0.0000000 0.0000000
> ag2,0.0000000 0.0000000 2.0500000
> }
> int
> ! --- dimer ---
> set,nelec=92
> set,charge=2
> hf
> e_dim_hf=energy
> ccsd(t)
> optg
> e_dim_mp2=emp2
> e_dim_ccsd=energc
> e_dim_ccsdt=energt(1)
> ! --- monomerA-CP ---
> dummy,ag2
> set,nelec=46
> set,charge=1
> hf
> e_mA_CP_hf=energy
> ccsd(t)
> e_mA_CP_mp2=emp2
> e_mA_CP_ccsd=energc
> e_mA_CP_ccsdt=energt(1)
> ! --- monomerB-CP ---
> dummy,ag1
> set,nelec=46
> set,charge=1
> hf
> e_mB_CP_hf=energy
> ccsd(t)
> 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
>
>
> i could not achieve the correct input for this system. I tried to use
> "set,charge" and "set,nelec" directives, but it does not work
> correctly. When i do not use them, it works but does not complete the
> optimization. Can you take a glance at my input?
>
> Berkay Sutay
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user
More information about the Molpro-user
mailing list