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C++

bagel

Brilliantly Advanced General Electronic-structure Library

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8

Last push

137mo ago

Recent commits

Latest commits.

6-31G basis set
3a4eaa6Toru Shiozaki137mo ago
minor printout adjustment
c87fb44Toru Shiozaki137mo ago
MRCI xx/aa working with Davidson.
d87e249Toru Shiozaki137mo ago
run through davidson. Numbers are still wrong
a4071d0Toru Shiozaki137mo ago
Davidson in MRCI. At least compile (need to implement -left- for Amplitude).
8a71df2Toru Shiozaki137mo ago

MRCI xxaa confirmed to be right. Next to implement Davidson diagonalization

f0478a0Toru Shiozaki138mo ago

just to save debug code. should not be pushed

9c7cc3fToru Shiozaki138mo ago

CASPT2 is now using right coefficients (no more nasty compensation). stab at MRCI included, but not working

933ec99Toru Shiozaki138mo ago

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