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oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.
Apache License 2.0
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Unrestricted #18

Closed lweisburn closed 4 months ago

lweisburn commented 5 months ago

Added unrestricted UHF/UCCSD solver for one-shot BE. Need testing (and potentially debugging) for QM/QM/MM applied potentials

lweisburn commented 4 months ago

Updated the unrestricted code for frozen core. I have tested QM/MM systems and ECPs. There are bugs to fix with large basis sets/frozen core, but the code works when using an ECP for heavy atoms and not freezing the core of the others. The code also now does SOSC, not DIIS, by default for the UHF and quits for failed SCF convergence. Also, allows for a checkpoint to be written and read from for the initial RHF/UHF calculation.