DFT-SIC: OEP calculations dont converge
Just Got Here
8:37:29 AM PDT - Mon, Apr 28th 2014
I tried to do some DFT-SIC calculations starting with H2O, but neither OEP nor OEP-LOC converge. Whats wrong? Already tried way more iterations but it doesnt help.

Heres for example the input and output file for OEP-LOC-calculation.

Quote:
geometry units bohr
o 0.00000000000000 0.00000000000000 -0.75875850254597
h -1.41720464643173 0.00000000000000 0.37937925127299
h 1.41720464643173 0.00000000000000 0.37937925127299
end
basis
* library def2-SVP file /work/tcc/nwchem/nwchem-6.3/src/basis/libraries/
end
dft
XC becke88 lyp 

GRID Xfine

DIRECT

NOIO

SIC OEP-LOC

iterations 30
end
task dft energy

Just Got Here
8:39:51 AM PDT - Mon, Apr 28th 2014
ok, output is too long to be posted and your system doesnt let me upload my files. Tried to upload .nw and .pdf here http://nwchemgit.github.io/index.php/Special:Upload but MIME typ is said to be wrong.

Forum Vet
10:43:57 AM PDT - Mon, Apr 28th 2014
remove symmetry
Meffyx
Your input will converge once you remove symmetry.

start h2osic

geometry units bohr
 o 0.00000000000000 0.00000000000000 -0.75875850254597
 h -1.41720464643173 0.00000000000000 0.37937925127299
 h 1.41720464643173 0.00000000000000 0.37937925127299
end

basis
 * library def2-SVP 
end

dft
 XC becke88 lyp 
 direct
 SIC OEP-LOC
 sym off
adapt off
 iterations 30
end

task dft energy

Just Got Here
6:50:32 AM PDT - Tue, Apr 29th 2014
Thanks, this solved the problem. Do I have to remove symmetry for any calculation using OEP?


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