Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4865098
Keywords
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Funding
- Deutsche Forschungsgemeinschaft [Ra 656/15-1]
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State-specific vibration correlation methods beyond the vibrational multi-configuration self-consistent field (VMCSCF) approximation have been developed, which allow for the accurate calculation of state energies for systems suffering from strong anharmonic resonances. Both variational multi-reference configuration interaction approaches and an implementation of approximate 2nd order vibrational multi-reference perturbation theory are presented. The variational approach can be significantly accelerated by a configuration selection scheme, which leads to negligible deviations in the final results. Relaxation effects due to the partitioning of the correlation space and the performance of a VMCSCF modal basis in contrast to a standard modal basis obtained from vibrational self-consistent field theory have been investigated in detail. Benchmark calculations based on high-level potentials are provided for the propargyl cation and cis-diazene. (C) 2014 AIP Publishing LLC.
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