Subject: CCL:Summary: Calculations without Born-Oppenheimer approximation "2nd Call"

From: "Jens Spanget-Larsen" <spanget.-at-.virgil.ruc.dk>
Date: Mon, 5 Jan 2004 16:19:21 +0100

Dear Giju Thomas Kalathingal!

Somewhat late, but nevertheless: 

Michael C. Bvhm and coworkers have for a number of years 
applied a Feynman path integral Monte Carlo formalism in ab 
initio calculations of molecular structure and optical 
transitions. This approach goes beyond the BO approximation; 
the nuclear positions are evaluated as ensemble averages over 
large sets of nuclear configurations.

See their recent paper and references given therein:

 Lopez-Ciudad T, Ramirez R, Schulte J, Bvhm MC, J. Chem. Phys. 
119(8), 4328-4338, 2003.

Yours, Jens >--<

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