1.3 beta release

Dump normalized GTOs in molden file

Clean up

pyscf 1.2 release

1.2 beta release

Alpha 1.2 release

Fix cmake problem, release 1.1.1

PySCF v1.1 release

New Features
--------
* TDDFT
* DFT gradients
* TDDFT gradients
* CCSD gradients
* CCSD(T) and CCSD(T) gradients
* HF Hessian
* DFT Hessian
* DFT NMR
* DMRG-NEVPT2
* Pipek-Mezey localization
* DF-CASSCF
* State-specific CASSCF for excited states
* COSMO interface
* QM/MM interface
* General XC functional evaluator (using Libxc or Xcfun)
* General JK contraction function
* General basis value evaluator

Next version v1.2
-----------------

* Extended system with periodic boundary condition

Schedule for v1.2
-----------------

v1.2 alpha      Aug 2016
v1.2 beta       Nov 2016 (freeze)

PySCF v1.0 release!

Features
--------

* Hartree-Fock (up to ~3000 basis)
  - Non-relativistic restricted open-shell, unrestricted HF
  - scalar relativistic HF
  - 2-component relativistic HF
  - 4-component relativistic Dirac-Hartree-Fock
  - density fitting HF (up to ~5000 basis)
  - Second order SCF

* DFT (up to ~3000 basis)
  - Non-relativistic restricted, restricted open-shell, unrestricted Kohn-Sham
  - scalar relativistic DFT
  - density fitting DFT (up to ~5000 basis)

* General CASCI/CASSCF solver (up to ~2500 basis)
  - State-average CASCI/CASSCF
  - Multiple roots CASCI
  - Support DMRG as plugin CI solver to do DMRG-CASSCF
  - Support FCIQMC as plugin CI solver to do FCIQMC-CASSCF
  - UHF-based UCASSCF

* MP2 (up to ~200 occupied, ~1000 virtual orbitals)
  - RHF-based MP2
  - RI-MP2

* CCSD (up to ~100 occupied, ~800 virtual orbitals)
  - canonical CCSD
  - canonical CCSD lambda solver
  - CCSD 1-particle density matrix, 2-particle density matrix
  - CCSD gradients

* Full CI
  - Direct-CI solver for spin degenerated Hamiltonian
  - Direct-CI solver for spin non-degenerated Hamiltonian
  - 1, and 2-particle transition density matrices
  - 1, 2, 3, and 4-particle density matrices

* Gradients
  - non-relativistic RHF gradients
  - 4-component DHF gradients

* NMR
  - non-relativistic RHF NMR shielding
  - 4-component DHF NMR shielding

* MRPT
  - Strongly contracted NEVPT2

* AO integrals
  - Interface to call Libcint library
  - 41 types of 1-electron real-GTO integrals
  - 29 types of 1-electron spinor-GTO integrals
  - 9 types of 2-electron real-GTO integrals
  - 33 types of 2-electron spinor-GTO integrals
  - 4 types of 3-center 2-electron real-GTO integrals
  - 6 types of 3-center 2-electron spinor-GTO integrals

* MO integrals
  - 2-electron integral transformation for any integrals provided by
    Libcint library
  - Support for 4-index integral transformation with 4 different orbitals

* Localizer
  - Boys
  - Edmiston
  - Meta-Lowdin
  - Natural atomic orbital (NAO)
  - Intrinsic atomic orbital (IAO)

* D2h symmetry and linear molecule symmetry
  - Molecule symmetry detection
  - Symmetry adapted basis
  - Label orbital symmetry on the fly
  - Change symmetry information on the fly

* Tools
  - fcidump
  - molden
  - cubegen

Next version v1.1
-----------------

* ECP
* EOM-EE-CCSD
* CCSD(T)
* CCSD gradient
* Perodic HF
* SOSCF
* optimized integral transformation for memory efficiency
* COSMO interface

Schedule for v1.1
-----------------

v1.1 alpha-1    Oct 2015
v1.1 alpha-2    ? 2016
(No new features beyond this)
v1.1 beta       Mar 2016

molden example