
doi: 10.5281/zenodo.557128 , 10.5281/zenodo.1205094 , 10.5281/zenodo.291994 , 10.5281/zenodo.1045693 , 10.5281/zenodo.1006699 , 10.5281/zenodo.1206237 , 10.5281/zenodo.260224 , 10.5281/zenodo.1285610 , 10.5281/zenodo.840636 , 10.5281/zenodo.823369 , 10.5281/zenodo.802903 , 10.5281/zenodo.579655 , 10.5281/zenodo.1410028 , 10.5281/zenodo.165308 , 10.5281/zenodo.1095199 , 10.5281/zenodo.1218740 , 10.5281/zenodo.1165476 , 10.5281/zenodo.841971 , 10.5281/zenodo.556849 , 10.5281/zenodo.1345828 , 10.5281/zenodo.1302887 , 10.5281/zenodo.1490231
doi: 10.5281/zenodo.557128 , 10.5281/zenodo.1205094 , 10.5281/zenodo.291994 , 10.5281/zenodo.1045693 , 10.5281/zenodo.1006699 , 10.5281/zenodo.1206237 , 10.5281/zenodo.260224 , 10.5281/zenodo.1285610 , 10.5281/zenodo.840636 , 10.5281/zenodo.823369 , 10.5281/zenodo.802903 , 10.5281/zenodo.579655 , 10.5281/zenodo.1410028 , 10.5281/zenodo.165308 , 10.5281/zenodo.1095199 , 10.5281/zenodo.1218740 , 10.5281/zenodo.1165476 , 10.5281/zenodo.841971 , 10.5281/zenodo.556849 , 10.5281/zenodo.1345828 , 10.5281/zenodo.1302887 , 10.5281/zenodo.1490231
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over different orbital bases EOM-CCSD for user guess, Koopmans' excitations, etc Approximate EOM-CCSD (MBPT2 ground state and partitioned EOM Hbar) AVAS method for constructing CASSCF active space Molpro XML file reader and interface to read Molpro orbitals Supports for 1D, 2D PBC systems Quantum chemistry ECP for crystalline system AO-driven CCSD UCCSD CI coefficients transformation for one-particle basis rotation CIAH second order SCF solver for PBC KRHF and KUHF methods CISD and CISD 1, 2-particle density matrices Selected-CI and Selected-CI 1, 2-particle density matrices Smearing for PBC mean-field calculation Density fitting (with Gaussian as auxiliary basis) for crystalline systems Improvements: Performance of CCSD(T) The default kpts mesh (to always include gamma point) Treatment of auxiliary basis linear dependence in PBC DF/MDF module Atomic grids in PBC DFT calculation Cutoff radius in real space lattice summation for better accuracy EOM-EE-RCCSD and EOM-EE-UCCSD performance Memory usage of the non-symmetric Davidson solver in EOM-CCSD Integral transformation for PBC 2-electron integrals CASSCF state-average interface to handle sub-solvers of different spins Numerical stability for Davidson diagonalization solver Numerical stability of FCI contraction function under multi-threading environment Performance of FCI 2-electron contraction function with point group symmetry
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