Bugfix PBC 2e integrals for wrap-around k-points CI coefficients in GAMESS WFN format Input parser for Gaussian nuclear model Density fitting outcore module for user input auxiliary basi
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...
custom_rounder function added complement function added sparse_matrix attribute added sparse_normal...
Bugfix Numerical grids not converged in ECP integrals Python3 compatibility in shci modul
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
Improved Add support for GTH pseudopotentials beyond d electrons TDDFT amplitudes convention: X[nvi...
Bugfix meta-GGA functional detection code in XC parser Orbital symmetry label in mcscf initial guess...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Improved Assert convergence in geometry optimization Initial guess in SCF PES scanning Memory usage ...
Bugfix CISD output message for multiple roots Uhf hessian function in the second order SCF solver In...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
Bugfix CCSD frozen core when using AO-driven algorithm DFT UKS orbital hessian PBC gamma-point UHF e...
Bugfix Outcore ao2mo transform when basis functions are cartesian Gaussians Fix errors in dmrg-nevpt...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
Added pbc.eph State-average CASSCF example Spin density analysis to uhf.analyze() Passing point grou...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...
custom_rounder function added complement function added sparse_matrix attribute added sparse_normal...
Bugfix Numerical grids not converged in ECP integrals Python3 compatibility in shci modul
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
Improved Add support for GTH pseudopotentials beyond d electrons TDDFT amplitudes convention: X[nvi...
Bugfix meta-GGA functional detection code in XC parser Orbital symmetry label in mcscf initial guess...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Improved Assert convergence in geometry optimization Initial guess in SCF PES scanning Memory usage ...
Bugfix CISD output message for multiple roots Uhf hessian function in the second order SCF solver In...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
Bugfix CCSD frozen core when using AO-driven algorithm DFT UKS orbital hessian PBC gamma-point UHF e...
Bugfix Outcore ao2mo transform when basis functions are cartesian Gaussians Fix errors in dmrg-nevpt...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
Added pbc.eph State-average CASSCF example Spin density analysis to uhf.analyze() Passing point grou...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...
custom_rounder function added complement function added sparse_matrix attribute added sparse_normal...
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