## Abstract We report calculations of the ground state energy and binding curve of the chromium dimer using the variational and diffusion quantum Monte Carlo (VMC and DMC) methods. We examined various singleβdeterminant and multideterminant wavefunctions multiplied by a Jastrow factor as a trial/gu
Quantum chemistry by quantum monte carlo: Beyond ground-state energy calculations
β Scribed by P. J. Reynolds; R. N. Barnett; B. L. Hammond; R. M. Grimes; W. A. Lester Jr
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 400 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
T~e result of quan.tum chemical generalized valence bond calculation on the hlgh-Tc copper oXides has been used to built up a model Hamiltonian relevant ~or th~oxides. Some features of the ground state of the Hamiltonian is InvestIgated here in some limiting case by using the determinantal quantum m
## Abstract Bond dissociation energies (BDEs) for some nitro or amino contained prototypical molecules in energetic materials are computed by fixedβnode diffusion quantum Monte Carlo method. The nodes are determined from a Slater determinant calculated within density functional theory at the B3LYP/