Determination of conformational preferences in biomolecule mimics with localized orbital coupled cluster methods

Localized orbital coupled cluster calculations have been carried out for eight isomers of the biomolecule mimic 3-(4-hydroxyphenyl)-N-benzylpropionamide (HNBPA). A number of choices for generation of orbital domains, and treatment of electron pair interactions have been tested. The results of these calculations are compared to those obtained from localized orbital MP2 and SCS-MP2 calculations. It is found that the SCS-MP2 method provides relative conformational energies very similar to those obtained from the higher-level coupled cluster calculations.