molecular orbitals


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12:44:09 PM PDT - Mon, Mar 31st 2014
Input file
echo

start ch2

title "Title"
charge 0

geometry units angstroms print xyz autosym
C     0.000000     0.000000     0.000000

H     0.000000     0.000000     1.089000

H     1.026720     0.000000    -0.362996
end

basis
 *  library 6-31++G**
end


dft
 xc b3lyp

 mult 3

 vectors input atomic output ch2.mos

 iterations 1000

 TOLERANCEs tight

 NOIO

end

task dft optimize