Transition state search from frequency calculation


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Forum Vet
12:56:25 PM PST - Mon, Jan 25th 2016
Rasmus, the introduction of the line grid fine (or xfine) in the DFT field should improve the accuracy of the frequencies calculation
dft
 xc b3lyp
 mult 2
 iterations 300
 direct
 convergence energy 1d-8
 grid fine
end