Cu2+ Ion Energy

[jenniferbjorklund]

Hi all,

I'm trying to calculate the adsorption energy of a copper(II) ion interacting with an organic complex. Traditionally I've done this in other programs using a Hess's Law approach (energy of products less energy of reactants). I'm having some trouble obtaining the energy for the single atom ion itself as one of my reactants. My method includes DFT/B3-LYP/COSMO.

This is a copy of my control file:

$cosmo
  epsilon=   78.540
  rsolv= 1.30
$cosmo_atoms
# radii in Angstrom units
cu 1                                                                           \
   radius=  2.2230
$cosmo_out file=out.ccf
$title
$operating system unix
$symmetry oh
$user-defined bonds    file=coord
$coord    file=coord
$optimize
 internal   off
 redundant  off
 cartesian  off
 global     off
 basis      off
$atoms
cu 1                                                                           \
   basis =cu def-SV(P)
$basis    file=basis
$rundimensions
   dim(fock,dens)=390
   natoms=1
   nshell=10
   nbf(CAO)=26
   dim(trafo[SAO<-->AO/CAO])=30
   rhfshells=2
   nbf(AO)=24
$scfmo   file=mos
$closed shells
 a1g     1-4                                    ( 2 )
 t1u     1-2                                    ( 2 )
$open shells type=1
 eg      1                                      ( 7/5 )
 t2g     1                                      ( 7/5 )
$roothaan         1
      a = 20/21      b = 20/21
$scfiterlimit       30
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=0        file=twoint
$scfdiis
$maxcor    500 MiB  per_core
$drvopt
   cartesian  off
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-7
   maxiter=25
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=0  mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
   threig=0.005  reseig=0.005  thrbig=3.0  scale=1.00  damping=0.0
$forceinit on
   diag=default
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$dft
   functional b3-lyp
   gridsize   m3
$scfconv   6
$scfdamp   start=0.700  step=0.050  min=0.050
$scforbitalshift  closedshell=.05
$last step     define
$end


The calculation crashes after COSMO is switched on; there were no other errors or warnings in the out files besides the one below when the calculation fails.

Error message:

Surface grid was constructed by projection of gridpoints of symmetry distict atoms.
 This may lead to differences compared to C1 results.

========================
 internal module stack:
------------------------
    dscf
========================

 >>>open shell dft only unrestricted<<<
 dscf ended abnormally


Any tips or advice on how to properly set this calculation up and get it running correctly would be greatly appreciated!
Jennifer

[antti_karttunen]

Hi,

When you are generating the EHT guess for the Cu²⁺ ion, define asks you the following question:

Code: [Select]

DO YOU WANT THE DEFAULT OCCUPATION ASSIGNMENT FOR ATOMS ?
 INFO=i ; DEFAULT(n)Here you should answer "n" (the default), which will generate unrestricted KS orbitals. If you enter "y", define will generate restricted-open orbitals, which are not compatible with DFT. This is most likely the reason your calculation crashed.

Best,
Antti