CCSDT calculation of F2 at twice equilibrium distance cannot converge

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Forum Vet

10:46:17 PM PST - Mon, Jan 14th 2019
GAMESS 2018 R2 source code, which requires compilation, has implemented ROHF active-space triples, and complementary CC(t,3) for CCSDt, both of which may reproduce the correlations in ground state biradicals and bond breaking situations. Professor Piecuch's group from Michigan State University contributes to these new coupled cluster methods, evaluated and assembled into GAMESS by Professor Gordon's group. I will try the compilation.