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QUANTUM SIMULATION OF WEAKLY-BOUND COMPLEXES USING DIRECT AB-INITIO ENERGY POINTS

Abstract:

We describe the use of a quantum diffusion Monte Carlo algorithm coupled directly to an ab initio program which supplies the (MP2) electronic energy for the quantum simulation. This method does not require a fit to a multidimensional potential energy surface. We demonstrate the application of this method to (HF)2 for which we have calculated the fully anharmonic zero-point energy, the ground state rotational constants, ro-vibrational wavefunctions and the tunnelling splitting. The method we d...

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Publication status:
Published

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Journal:
CHEMICAL PHYSICS LETTERS
Volume:
237
Issue:
1-2
Pages:
39-44
Publication date:
1995-05-05
DOI:
ISSN:
0009-2614
URN:
uuid:ede74f15-6a91-44c9-9ccc-1bed91c11e1b
Source identifiers:
52985
Local pid:
pubs:52985
Language:
English

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