[CPMD-list] negative frequencies obtained after vibrational analysis

[Alexandr Isayev]

Dear Nagesh,

NBI> HARMONIC FREQUENCIES [cm**-1]:

NBI>       -72559.0607     -28053.3624      -1009.0848           .0012
NBI>             .0046           .0081

CPMD is not like Gaussian program, it prints 3N modes.
The first six frequencies correspond to rotational and translational
degrees of freedom. Just skip them and the rest (3N-6) all yours to
analyze :)

Alexandr


-------------------------------------------------------
Alexandr Isayev,
Graduate Research Assistant, and System Administrator
@ Computational Center for Molecular Structure
and Interactions (CCMSI),
Jackson State University,
Jackson, MS USA
   Tel:  +(601) 979-1134
e-mail:  alex(at)ccmsi.us
   Web:  http://www.ccmsi.us
--------------------------------------------------------