Bugfix CCSD frozen core when using AO-driven algorithm DFT UKS orbital hessian PBC gamma-point UHF exxdiv=ewald correction KUHF get_bands functio
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
Added transition metal BFD basis script to fix dylib library dependence for Mac Bugfix active sp...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Bugfix meta-GGA functional detection code in XC parser Orbital symmetry label in mcscf initial guess...
Bugfix Numerical grids not converged in ECP integrals Python3 compatibility in shci modul
Bugfix Outcore ao2mo transform when basis functions are cartesian Gaussians Fix errors in dmrg-nevpt...
Bugfix For ROHF reference, CCSD function takes UCCSD method. Handle zero beta electrons in UCCSD. Fi...
Improved the memory usage for a large number of MM particles (issue #193) Bugfix Frozen orbitals i...
Bugfix get_jk prescreen for non-hermitian density matrices. Inaccurate estimation of memory usage in...
Improved Add support for GTH pseudopotentials beyond d electrons TDDFT amplitudes convention: X[nvi...
Bugfix PBC 2e integrals for wrap-around k-points CI coefficients in GAMESS WFN format Input parser f...
Added pbc.eph State-average CASSCF example Spin density analysis to uhf.analyze() Passing point grou...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
Added transition metal BFD basis script to fix dylib library dependence for Mac Bugfix active sp...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Bugfix meta-GGA functional detection code in XC parser Orbital symmetry label in mcscf initial guess...
Bugfix Numerical grids not converged in ECP integrals Python3 compatibility in shci modul
Bugfix Outcore ao2mo transform when basis functions are cartesian Gaussians Fix errors in dmrg-nevpt...
Bugfix For ROHF reference, CCSD function takes UCCSD method. Handle zero beta electrons in UCCSD. Fi...
Improved the memory usage for a large number of MM particles (issue #193) Bugfix Frozen orbitals i...
Bugfix get_jk prescreen for non-hermitian density matrices. Inaccurate estimation of memory usage in...
Improved Add support for GTH pseudopotentials beyond d electrons TDDFT amplitudes convention: X[nvi...
Bugfix PBC 2e integrals for wrap-around k-points CI coefficients in GAMESS WFN format Input parser f...
Added pbc.eph State-average CASSCF example Spin density analysis to uhf.analyze() Passing point grou...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
Added transition metal BFD basis script to fix dylib library dependence for Mac Bugfix active sp...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
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