[molpro-user] silver dimer optimization input

[Kirk Peterson]

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
> 
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