The purpose of this study was to develop a UCCSD protocol for constructing ground and excited state potential curves for diatomic and triatomic molecular systems. UHF wavefunctions were calculated for various diatoms and used as input for more accurate UCCSD and EOMCCSD calculations including the lowest eight energy states. IRC calculations were also performed to model the minimum energy reaction paths for several triatomic hydrogen-halide systems. We have also explored different approaches using Morse coordinates to generate ab initio data sets for constructing triatomic potential energy surfaces.

Ground and excited potential energy curves for diatoms and triatoms

2019 Spring National Meeting

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