[molpro-user] silver dimer optimization input
kipeters at wsu.edu
Mon Jul 11 17:46:03 BST 2011
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.
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:
> ag dimer
> ag1,0.0000000 0.0000000 0.0000000
> ag2,0.0000000 0.0000000 2.0500000
> ! --- dimer ---
> ! --- monomerA-CP ---
> ! --- monomerB-CP ---
> 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
> 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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> Molpro-user at molpro.net
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