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devinamatthews / aquarius

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is primarily focused on iterative methods such as CC, CI, and EOMCC.
BSD 3-Clause "New" or "Revised" License
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CCSD guess for CCSDT #7

Closed jturney closed 9 years ago

jturney commented 9 years ago

I'm having trouble converging a CCSDT wave function with the standard guess. Is it possible use converged CCSD amplitudes as the starting point for CCSDT?

devinamatthews commented 9 years ago

Commit 2da702e65b0339f6bd39973daf9c3d7308a7ba85 adds an option to use a CCSD guess for CCSDT and a CCSD or CCSDT guess for CCSDTQ. To use just add "guess ccsd" to the ccsdt input section and add a ccsd task.

jturney commented 9 years ago

Excellent, thanks! I'll give it a try later today.