[molpro-user] some question about the energy after optimization
yuna at mail.ustc.edu.cn
Wed May 18 16:02:09 BST 2005
Dear all users,
I have got the following problem when doing calculation of Cr(H2)2H2. This is my
But the energy after optimization is higher than the first energy.
I checked the whole optimization process, the energy after the first sep
optimization is lowest, but it stopped after 19 steps. In the whole process, the
energy is surging. How do I solve it?
In addition, if the Intensities [km/mol] is 0.00 but the wavenumbers of imaginary
frequencies is not 0, is there any imaginary frequencies?
Thank you very much for help!!
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