Added pbc.eph State-average CASSCF example Spin density analysis to uhf.analyze() Passing point group and wfnsym to Dice Analytical nuclear gradients for PBC SCF methods (based FFTDF) Geometry optimizer and Gradients scanner for pbc ccECPs and corresponding basis sets Interacting hybrid method i-CCSD/MP2 Allow FNOs to be specified by number of active virtuals Enable frozen natural orbital CC Partial Cholesky orthogonalization Use requested initial guess in DHF Improved libxc5 compatibility Redundant def2-*-jkfit basis sets were replaced by the def2-universal-jkfit basis FCIDUMP reader Treatment of breaksym in UHF init_guess function literature references and DOIs Ensure active orbitals are not changed during MCSCF canonicalization Improve...
Added transition metal BFD basis script to fix dylib library dependence for Mac Bugfix active sp...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...
Improved Fix symmetrization for k-point density in pbc.dft.numint. Molden parser to handle UHF orbit...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
Added Equilibrium solvation for TDDFT ddcosmo TDDFT gradients to support TDDFT geometry optimization...
Added k-CCSD density matrix k-CCSD(T) with core frozen sgX method (a pseudo-spectral method like CO...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Improved Add support for GTH pseudopotentials beyond d electrons TDDFT amplitudes convention: X[nvi...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
PySCF 1.6.2 (2019-6-17) Added The slow version of KTDSCF and KGW methods for molecular systems The ...
Added aug-cc-pwCV*Z basis Improved Memory footprint of FCI module Mole.spin initialization. A gues...
Added transition metal BFD basis script to fix dylib library dependence for Mac Bugfix active sp...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...
Improved Fix symmetrization for k-point density in pbc.dft.numint. Molden parser to handle UHF orbit...
New features: DFT-D3 interface semi_incore ao2mo transformation PBC k-point SCF stability analysis ...
Added k-point orbitals to gamma-point orbitals transformation function k2gamma Wigner D-matrix and d...
Added Equilibrium solvation for TDDFT ddcosmo TDDFT gradients to support TDDFT geometry optimization...
Added k-CCSD density matrix k-CCSD(T) with core frozen sgX method (a pseudo-spectral method like CO...
Added State average CASSCF helper function for mixed spin/spatial-symmetry FCI solvers Example for t...
New features: Spin-free X2C Hamiltonian for PBC calculation Overlap of two CI wavefunctions over di...
New features: ddCOSMO solvent model ddCOSMO analytical nuclear gradients VV10 NLC functional for mo...
Improved Add support for GTH pseudopotentials beyond d electrons TDDFT amplitudes convention: X[nvi...
New features: Spinor-GTO evaluator Dirac-Kohn-Sham (LDA functional) EDIIS and ADIIS Periodic CCSD w...
PySCF 1.6.2 (2019-6-17) Added The slow version of KTDSCF and KGW methods for molecular systems The ...
Added aug-cc-pwCV*Z basis Improved Memory footprint of FCI module Mole.spin initialization. A gues...
Added transition metal BFD basis script to fix dylib library dependence for Mac Bugfix active sp...
Bugfix GIAO contributions to the off diagonal part of nmr tensor. Handle zero core electrons in ECP...
Added Frank Jensen, Polarization consistent basis sets Improved Memory usage of pbc KHF calculatio...