Logo image
Sign in
Extending vibrational configuration interaction methods for high dimensional anharmonic vibrational spectrum calculations
Working paper

Extending vibrational configuration interaction methods for high dimensional anharmonic vibrational spectrum calculations

Yohann Scribano and David Benoit

Abstract

we present new strategy to perform vibrational mean field and vibrational configuration interaction coalculations for large molecular systems. Thanks to an efficient pruning scheme based on the many body expansion of the potential energy surface, we show that variational bound state calculation is possible form large molecular systems
url
Find in HALView

Metrics

1 Record Views

Details

Logo image