[CPMD-list] Seeking tips on CPMD involving bond breaking

[Jim Kress]

In traditional Quantum Chemistry (e.g. the Spin Restricted Roothaan and KS
formulations of LCAO approaches), simulation of chemical processes involving
breaking of electron pairs in chemical bonds is problematic.  In order to
avoid those problems people usually resort to Spin Unrestricted or
MultiConfiguration approaches.

I am attempting to use CPMD study the dynamics of a chemical process in
which chemical bonds are being broken.  What is the 'best' way to do this
with CPMD?  Some of the variable in the CPMD manual have a tantalizing sense
of possible utility.  But, in the absence of more information than is
available in the manual, I am unsure how to apply them.

Any hints or suggestions on how to proceed would be greatly appreciated.  I
will summarize all responses to the list.

Thanks.

Jim