A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER

A COMPARISON OF CONVENTIONAL AND RIGID-BODY DIFFUSION MONTE-CARLO TECHNIQUES - APPLICATION TO WATER DIMER

Diffusion Monte Carlo calculations on the ground state of the water dimer are reported. Two versions of the method have been used. The first is the conventional method with importance sampling which simulates all vibrations in the dimer and the second is one due to Buch which treats the water monome...

Полное описание

Библиографические подробности
Главные авторы:	Gregory, J, Clary, D
Формат:	Journal article
Язык:	English
Опубликовано:	1994

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