[molpro-user] silver dimer optimization input
Berkay Sütay
sutay at itu.edu.tr
Mon Jul 11 12:24:54 BST 2011
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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