COSMO convergence


Click here for full thread
Forum Vet
Per documentation: http://nwchemgit.github.io/index.php/Release61:Density_Functional_Theory_for_Molecules#ITERA...


Quote:P99 Feb 10th 4:27 pm
Hi,

I do not converge COSMO calculation. Could you be so kind to help me?


start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0

geometry 
 C    -0.60565725 1.25747713 0 
 C    -1.39183577 0.104224 0   
 C    -0.78617852 -1.15325313 0
 C    0.60565725 -1.25747713 0 
 C    1.39183577 -0.104224 0   
 C    0.78617852 1.15325313 0  
 H    -1.0766783 2.23541955 0  
 H    -2.47426927 0.18527902 0 
 H    -1.39759097 -2.05014053 0
 H    1.0766783 -2.23541955 0  
 H    2.47426927 -0.18527902 0 
 H    1.39759097 2.05014053 0  
end 

basis cartesian
 * library aug-cc-pvdz
end 

dft 
 CONVERGENCE density 1e-6
 xc pbe0
end 

cosmo 
 dielec 78.4
end 

esp 
 recalculate 
 probe   0.07
 range   0.3
 factor  1
 spacing 0.02
end 

property 
 dipole 
 quadrupole 
end 

task DFT property
task esp