Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters
The rigid-body diffusion Monte Carlo (RB-DMC) algorithm was developed based on a quaternion formulation for the calculation of molecular clusters. The method was tested on the benzene-water cluster and water dimer. The accuracy of the algorithm was established by the comparison of dissociation energ...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
American Inst of Physics
2000
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