CCSDT calculation of F2 at twice equilibrium distance cannot converge

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Forum Vet

8:56:50 PM PST - Tue, Jan 15th 2019
After changing something in the input, NWCHEM6.8 made the calculation converge at the 63th step, where the total energy obtained was 0.00527 hartrees from that by GAMESS according to the original setting with additional data provided when the basis sets are the same. If the explicit basis set is truly identical with that in NWCHEM, the total energy difference can be 0.00115 hartrees. I will try the compilation on Ubuntu and macOS.