Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 15, Issue 1, Pages 178-189Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00879
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Funding
- Office of Science, Office of Basic Energy Sciences, the US Department of Energy [DE-AC02-05CH11231]
- St. Johns College, Cambridge
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
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We perform excited-state variational Monte Carlo and diffusion Monte Carlo calculations using a simple and efficient wave function ansatz. This ansatz follows the recent variation-after-response formalism, accurately approximating a configuration interaction singles wave function as a sum of only two nonorthogonal Slater determinants and further including important orbital relaxation. The ansatz is used to perform diffusion Monte Carlo calculations with large augmented basis sets, comparing to benchmarks from near-exact quantum chemical methods. The significance of orbital optimization in excited-state diffusion. Monte Carlo is demonstrated, and the excited-state optimization procedure is discussed in detail. Diffuse excited states in water and formaldehyde are studied, in addition to the formaldimine and benzonitrile molecules.
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