• Improved
  • Non-Hermitian matrix diagonalization
  • Symmetric grids in cubegen
  • FCI initial guess when the system has Dooh or Doov symmetry
  • Using stable sort when sorting orbital energies
  • Attribute "e_tot" in the MP2 methods to access the total energy
• Bugfix
  • meta-GGA density in dft.numint.eval_rho2
  • intor parser in ao2mo module
  • ecp parser if ecp data not found
  • 1-electron system for UCCSD
  • Python-3 compatibility for dmrgscf module
  • Handling the errors which were raised in the background threads
  • UHF/ROHF density matrices in nao localization method

• Improved
  • Assert convergence in geometry optimization
  • Initial guess in SCF PES scanning
  • Memory usage for generating Becke-grids in DFT
• Bugfix
  • XC parser to support editing (scaling) compound functional
  • In the second order SCF algorithm, removing level_shift
  • k-point RCCSD for non-canonical HF reference
  • basis contraction in ECP integrals

• Added
  • Frank Jensen, Polarization consistent basis sets
• Improved
  • Memory usage of pbc KHF calculation when HF exchange is computed with FFTDF
• Bugfix
  • pyberny interface
  • PBC GDF initialization for hybrid functional
  • guess of wfn symmetry for given fci wfn
  • Entropy of Gaussian smearing
  • k-point RCCSD for non-canonical HF reference

• Bugfix
  • meta-GGA functional detection code in XC parser
  • Orbital symmetry label in mcscf initial guess projection
  • Eigenvalue ordering for Davidson eigensolver
  • Madelung constant of non-orthogonal lattice
  • Convergence of Madelung constant for huge number of k-points samples
  • basis parser for Pople-type basis
  • RCCSD when running large number of virtual orbitals on small memory machine

New features:

• Spinor-GTO evaluator
• Dirac-Kohn-Sham (LDA functional)
• EDIIS and ADIIS
• Periodic CCSD with k-point sampling
• Periodic EOM-IP-CCSD and EOM-EA-CCSD for single k-point calculation
• spin-square value (per unit) of KUHF calculation
• Update interface to fciqmc for standalone executing
• Routines in fciqmc to read in the spinned one and two RDMs
• Heat-Bath CI
• Functions in dmrgci interface to access 3-pdm and 4-pdm
• Function get_fermi
• UCCSD lambda equation and 1,2-particle density matrix
• SCF wfn stability analysis
• Many-Body van der Waals Interactions (MBD)
• Second order SCF solver for periodic HF and DFT
• TDDFT for periodic k-point HF and DFT
• U-TDHF and U-TDDFT for molecular and crystal systems
• Many-body dispersion
• MP2-F12 and F12 basis and F12 RI basis
• Cartesian GTO (6d 10f) basis in molecular calculations
• CP2K's HF pseudopotential data
• Frozen core MP2
• Molecular electrostatic potential (MEP)
• CPHF and UCPHF solver
• Non-relativistic RHF, UHF 4-component UHF spin-spin coupling
• Generalized Hartree-Fock (GHF)
• Second order SCF solver for GHF
• non-relativistic UHF, UKS g-tensor
• non-relativistic UHF, UKS hyperfine coupling
• SHCI interface to Dice program
• spin-orbital CISD
• UCISD and UCISD 1- and 2-RDM
• Restricted CC2 method
• Density-fitting CCSD
• Heat-bath selected CI (HCI) spin-orbital 1- and 2-RDM
• "scanner" function for HF, DFT and CCSD to simplify energy or gradients
  scanning for systems of different geometry.
• Interface to pyberny geometry optimizer (geometry optimization for RHF, RKS
  and RCCSD are supported).

Improvements:

• Performance of PBC-Gaussian function evaluator
• Performance of analytical Fourier transformation for AO product
• Performance of PBC 3-center integrals
• Performance of PBC PP local-part integrals
• Numerical stability associated to OpenMP reduce function
• Performance of FCI 2-electron contraction function
• Basis parser for Pople style basis sets
• Arbitrary problem size in FCI solver
• Symmetry labels in orbital coefficients
• Disk usage of integral transformation in MP2
• Performance of J/K contractions in molecular density fitting code
• Input geometry parser for ghost atoms
• U-CCSD(T) performance
• ECP basis localization in Mulliken pop analysis
• Changing the CASCI/CASSCF default FCI solver (the default solver will not
  use spin symmetry for singlet state)
• Supporting remove_linear_dep function to handle basis linear dependence in
  k-point SCF
• cell.rcut estimation for better integral accuracy
• Convergence rates of PM localization
• MP2 and RCISD integral transformation performance
• Disk usage of CCSD-DIIS
• Input basis parser to support union basis set (eg mol.basis=(bas1,bas2))
• SCF initial guess for systems with pseudopotential (or ECP)
• SCF initial guess for low-dimension PBC systems
• Kinetic energy cutoff estimation
• Density fitting default auxiliary basis
• Memory usage for FFTDF module
• libxc interface

See also the release notes

This release contains contributions from:

Qiming Sun, Lucas K. Wagner, James D. McClain, Timothy Berkelbach, Alexander Sokolov, jim, Bastien Mussard, Jan Hermann, Mark J. Williamson, Mark Williamson, Kevin Koh, Susi Lehtola, Sandeep Sharma, januseriksen, James Smith, George Booth,

Bugfix in CISD and CCSD methods the undefined += operation (numpy issue #5241)

• Bugfix
  • For ROHF reference, CCSD function takes UCCSD method.
  • Handle zero beta electrons in UCCSD.
  • Fix bug in FCI solver when system has Dooh symmetry.
  • Fix bug in KUHF gradients which affects newton SCF convergence.
  • Fix bug in gradients of PM localization which affects convergence.
  • Fix "hcore" initial guess for KHF.
  • Fix bug in Mulliken pop analysis caused by wrong overlap matrix for PBC calculations.
• Improvements
  • Handle ghost atom in HF initial guess.
  • Remove special treatments on CIAH negative hessians which often cause convergence problem
  • Memory usage in CISD
  • Proper treatment of ECP/PP in Mulliken pop analysis

Unless critical errors were found, this is the last release of 1.3 branch.

Bugfix

• GIAO contributions to the off diagonal part of nmr tensor.
• Handle zero core electrons in ECP parser.
• Handle zero occupied orbitals in CCSD module.
• Handle 1-electron system in UHF.
• Fix orbital ordering in SCF canonicalization when point group symmetry is used.
• Fix the missing fov term in UCCSD intermediates.
• Fix pbc atomic grids for low dimensional system.
• Avoid negative hessian in second order SCF solver.
• Fix bug in fci solver when system has cylinder spatial symmetry
• Fix eval_rho for GGA functional for non-hermitian density matrix

• Bugfix
  • CCSD frozen core when using AO-driven algorithm
  • DFT UKS orbital hessian
  • PBC gamma-point UHF exxdiv=ewald correction
  • KUHF get_bands function

• Bugfix
  • CISD output message for multiple roots
  • Uhf hessian function in the second order SCF solver
  • Integer overflow in npdot
  • Module import error in pbc second order SCF solver
  • Update makefile due to the bugfix in libcint library