hi,
I'm having issues with optimizing this input file, hope someone can help me with this.
Thanks.
start cis_butadiene_2_b3lyp_6311ags
geometry units angstrom
C -1.25395848 -1.57241976 -0.00000000
H -1.52236717 -2.03945087 -0.92452081
H -1.51962538 -2.03468016 0.92770492
C -0.57868418 -0.39744246 -0.00000000
H -1.11184792 0.53026246 -0.00000000
C 0.96131582 -0.39744246 0.00000000
C 1.63659013 -1.57241976 0.00000000
H 1.90317201 -2.03627222 0.92664718
H 1.49723316 0.52867449 0.00000000
H 1.90317201 -2.03627222 -0.92664718
symmetry c2v
end
basis
H library 6-311+g*
C library 6-311+g*
end
dft
xc b3lyp
end
driver
maxiter 2000
end
task dft optimize
task dft freq
|