Comments (1)
CCSD(T) is implemented for the restricted method. It could be done for the unrestricted one as well.
from hartreefock.
Related Issues (20)
- Implement CISD or CID
- Implement CIS and TDHF/RPA for unrestricted method?
- Add electric field term to the Hamiltonian HOT 1
- Add DFT
- Add GW?
- Compute gradient, Hessian matrix
- Add Car-Parrinello?
- Structural computations
- Vibrational spectra
- 3D charting of orbitals
- Add dynamic dipole polarizability and photoabsorption spectrum computation
- Implement Davidson-Liu algorithms for CIS
- Add more basis sets HOT 1
- Add possibility to specify occupation of orbitals HOT 1
- Add option to chart Hartrees instead of eV HOT 1
- Results are wrong if orbitals with L>1 are involved HOT 4
- Add post Hartree-Fock method(s) to improve results HOT 2
- Add DIIS HOT 2
- Add population analysis
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