| 8:37:29 AM PDT - Mon, Apr 28th 2014 |
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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 |
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