Hi
Im working on the alanine and its zwitterionique form in gaz phase and in soltution (water). Im using gaussian 03 to search the transition state and to calclate vibrationnal spectra. So i just want to know if you Could such calculation with cpmd.
Thanks
Radwan Alnajjar
Hi,
do you mean the transition state for the transformation from the neutral alanine into zwitterion?
http://pubs.acs.org/doi/abs/10.1021/ja963512f
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