Pyscf

Latest version: v2.7.0

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1.2.1

------------------------
* Added
- transition metal BFD basis
- script to fix dylib library dependence for Mac
* Bugfix
- active space 1pdm in mc chkfile if natural orbitals are required
- dmrg example
- state-average dmrgci interface
- analytic GTO-PW integral
- for population analysis when ecp is presented.
- for mcscf state-specific function to support ground state as the target state
- get_coulG round-off bug
- unit cell size estimation for non-orth crystals
- lib.norm function for complex vector

1.2

--------------------------
* Added
- MDF (mixed density fitting) method for molecule and PBC 2-election integrals
- GAMESS WFN wirter
- Periodic boundary condition (PBC) for gamma point RHF, UHF, RKS, UKS
- PBC RHF, UHF, RKS, UKS with k-point sampling
- PBC AO integrals
- PBC MO integral transformation
- PBC density fitting
- IC-MPS-PT2
- DMET decomposition to generate CASSCF active space
- FCI electron-phonon coupling solver
- meta-GGA for ground state DFT

1.1

* Added
- CCSD gradients
- DMRG-NEVPT2 interface
- DFT gradients
- TDDFT and TDDFT gradients
- DFT NMR
- QM/MM interface
- Pipek-Mezey localization
- DF-CASSCF
- State-specific CASSCF for excited states
- Stream operations: apply, run, set
- General basis value evaluator
- DMRG (Block) examples
* Improved
- Default DFT grids schemes (grid density, prune etc)

1.0

* Optimize HF J K contraction
* MP2 2 particle density matrix
* Default population analysis with meta-Lowdin orthogonalized AO
* Update FCI to handle more than 23 orbitals
* Multiple roots for FCI solver
* Optimize MCSCF convergence
* FCI/MCSCF wave function symmetry
* Z-matrix input
* Add chkfile_util script to analyze calculation on the fly
* CI determinants overlap
* Fix DIIS bug

1.0alpha

* D{\infty}h and C{\infty}v
* Fix bug in DFT screening functions

0.11

* Remove redundant module fci.direct_ms0
* Update the point group symmetry detect function
* Optimized DFT grids
* NEVPT2 (By S. Guo)
* X2C-1e HF
* Boys localization (By S. Wouters)
* Edmiston-Ruedenberg localization (By S. Wouters)
* Density fitting CASSCF

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