HyQD / coupled-cluster

Upstream coupled cluster code
MIT License
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Omp2 #56

Closed haakoek closed 3 years ago

haakoek commented 4 years ago

This commit implements the optimized MP2 for the groundstate and the time-dependent optimized MP2 method (TDOMP2). No special care has been taken with respect to optimization yet. A minimal test for the groundstate is included where the groundstate of the BH molecule at equilibrium geometry in the cc-pvdz basis is compared with the groundstate energy computed with Psi4. For TDOMP2 there is currently only a run test that demonstrates energy conservation.