features

- RELCCSD expectation values. For more information, see J. Chem. Phys. 145 (2016) 184107 as well as test/cc_gradient for an example.
- Improved start potential for SCF: sum of atomic LDA potentials, generated by GRASP.

- Negative denominators (e.g. appearing in core ionized systems) accepted in RELCCSD
- AOFOCK is now default if at least 25 MPI nodes (parallelizes better than SOFOCK). And .AOFOCK documented.

- Error corrections and updates in isotope properties for the following atoms:
- Br isotope 2: quadrupole moment .2620 → .2615
- Ag isotope 2: magnetic moment .130563 → -.130691 (note sign change)
- In isotope 2: quadrupole moment .790 → .799
- Nd magnetic moments of isotopes 4 and 5 were interchanged: -0.065 → -1.065 and -1.065 → -0.065
- Gd: quadrupole moments of isotopes 4 and 5 updated: 1.36 → 1.35 and 1.30 → 1.27
- Ho isotope 1: quadrupole moment updated 3.49 → 3.58
- Lu isotope 2: quadrupole moment updtaed 4.92 → 4.97
- Hf isotope 1: mass was real*4, not real*8, thus 7 digits instead of 179.9465457D0 (i.e. approx 179.9465)
- Ta isotope 1: quadrupole moment added 0.00 → 3,17
- Tl isotope 1: nuclear moment 1.63831461D0 → 1.63821461D0 (typo, error 1.d-4)
- Pb isotope 3: nuclear moment 0.582583D0 → 0.592583D0 (typo, error 1.d-2)
- Po isotope 1: nuclear moment added: 0.000 → 0.688

- For other bug fixes compared to DIRAC15 we refer to CHANGELOG.rst in the main directory of the Dirac distribution.

- FanoADC-Stieltjes: Calculation of decay widths of electronic decay processes. For more information see JCP 142, 144106 (2015).
- DIRRCI expectation values, see test/dirrci_property for an example.
- Geometry optimization with xyz input, see test/geo_opt_xyz for an example
- KR-MCSCF: Performance improvements for determinant generation in GASCIP

- Relativistic prolapse-free Gaussian basis sets of quadruple-zeta quality: RPF-4Z, aug-RPF-4Z
- s- and p-block elements: T. Q. Teodoro, A. B. F. da Silva, and R. L. A. Haiduke, J. Chem. Theory Comput. 10 (2014) 3800
- d-block elements: T. Q. Teodoro, A. B. F. da Silva, and R. L. A. Haiduke, J. Chem. Theory Comput. 10 (2014) 4761

- ANO-RCC basis:
- Fixed Carbon basis set (wrong contraction coefficients, see [MOLCAS ANO-RCC](http://www.molcas.org/ANO/).
- Modified the 3 Th h-functions by replacing them with the 3 Ac h-functions to Th.

- Fixed reading of ANO-RCC and ANO-DK3 basis sets from the included basis set library.

- For open-shell SCF calculations, .OPENFAC = 0.5 by default, as this seems to improve convergence. Final orbital energies are recalculated with .OPENFAC 1.0, for IP interpretation.

- Configuration framework uses [Autocmake](http://autocmake.org).

- Intrinsic Atomic Orbitals (IAOs), as formulated by Gerald Knizia, have been implemented to eliminate the polarization contribution in projection analysis.
- The Polarizable Continuum Model (PCM) is available for the inclusion of solvent effects. For more details, see this paper
- As a byproduct of the PCM implementation, molecular electrostatic potential (MEP) maps are available for 4-component electronic-structure calculations, see this paper
- +Q corrections (size-consistency corrections) for KR-CI calculations
- Extended Hückel method using atomic fragments for SCF start guess (alternative to atomic start)

- Improved output for TDDFT excitation energies (from patch 13.1)
- XML output functionality
- Enhancements to frozen density embedding
- Polarization propagator for 4-C excitations (ADC2 extended)
- Enhancements to X2C: local spin-free and spin-orbit X2C
- Dyall basis sets redefined to reduce linear dependence and conform to basis archive files, including fixes
- Basis sets for 1s, 2s, 2p, 3s, 3p, 3d added to Dyall 2z, Dyall 3z and Dyall 4z sets
- Polarized basis sets for SCF/DFT calculations: Dyall 2zp, 3zp, and 4zp, covering valence and outer core polarization
- Dyall aenz (all-electron) basis sets added, with correlating functions for all shells

- Support for Windows 7/8 with GNU MinGW32/64 suite and native math libraries
- New test script
- Simplified testing using MPI
- Updated math library detection
- Better support for MKL libraries
- Support for Cray
- Support for MPI runs which do not use mpirun

- The pam script sets (unless these variables are set by the user):

MKL_NUM_THREADS=1 MKL_DYNAMIC="FALSE" OMP_NUM_THREADS=1 OMP_DYNAMIC="FALSE"

- London Atomic Orbitals (LAOs) at the DFT level
- Simple magnetic balance for NMR shieldings
- LAO current densities
- Overlap diagnostic for TD-DFT calculations of excitation energies
- Pipek-Mezey localization by trust-region optimization
- Atomic start guess for SCF calculations
- Complex/Damped DFT response module
- New Lanczos algorithm for relativistic Algebraic Diagrammatic Construction (ADC)

- New input style for RELCC and RELADC
- Changed level shift
- Changed bare nucleus corrections (new parameters)
- New MPI 64/32-interface
- Improved start guess and improved SCF convergence

- Analytic molecular gradient at the DFT level
- New and fast XC integration
- Functional derivatives using automatic differentiation (XCFun)
- New visualization options
- RKBIMP: MO-coefficients generated using restricted kinetic balance (RKB) can be extended by their unrestricted kinetic balance (UKB) complement, thus providing magnetic balance for response calculations involving external magnetic fields
- New and improved 2c Hamiltonian schemes

- New compilation scheme: configure replaced by CMake mechanism
- New pam script (python)
- Alternative launcher: wrapper.py (python)
- New testing framework based on python (runscript)
- Many static allocation calls replaced by dynamic allocation; in practice this means that you may need less WORK array memory and/or more space for dynamic allocation compared to DIRAC10.

- XC GRID has own input section
- .DHF is now .SCF

- .LVCORR is now default; you can force explicit evaluation of (SS|SS) integrals with .DOSSSS

- Hartree-Fock
- Density Functional Theory
- Kramers-restricted Multi-Configuration Self-Consistent-Field
- Coupled Cluster
- Configuration Interaction
- Moeller-Plesset Perturbation Theory

- 4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling)
- 4c Dirac-Coulomb-Gaunt (only HF; includes also spin-other-orbit coupling)
- 4c spin-free Dirac-Coulomb (scalar relativistic effects only)
- 4c Levy-Leblond (nonrelativistic)
- 2c X2C, the one-step exact two-component Hamiltonian
- 2c BSS, the two-step exact two-component Hamiltonian (= DKH(infinity,0))
- 2c molecular-mean-field (= X2Cmmf), X2C transformation with the converged 4c-Fock operator as defining Hamiltonian

- Up to quadratic response properties at the HF and DFT level
- First-order properties with MP2
- Core excitation energies in the static exchange (STEX) approximation
- Ionization energies at the ADC(3) level of theory
- Selected first-order properties with CI

- Full symmetry handling for linear molecules (otherwise up to D2h)
- Parallelization using MPI library calls (MPI should be pre-installed)

- Kramers-restricted MCSCF
- RELADC for correlated calculations of single/double ionization spectra
- large-scale parallel CI (LUCITA/KRCI)
- intermediate Hamiltonian formalism for Fock-space CCSD
- interface to MRCC
- frozen density embedding

- 2c X2C+AMFI for 2-electron spin-orbit corrections (spin-same orbit[SSO]/spin other-orbit[SOO])

- HF/KS excitation energies
- KS response with noncollinear spin polarization and full derivative of functionals
- linear response functions at imaginary frequencies
- more efficient KS DFT code
- London orbitals for HF NMR shieldings

- visualization of unperturbed and perturbed densities
- projection analysis of expectation values
- expectation values/transition moments KRCI/GOSCI

- Hartree-Fock
- Density Functional Theory
- Coupled Cluster
- Configuration Interaction
- Second order Moller-Plesset Perturbation Theory

- 4c Dirac-Coulomb (includes scalar relativistic effects and spin-own-orbit coupling)
- 4c Dirac-Coulomb-Gaunt (includes also spin-other-orbit coupling) (only HF)
- 4c spin-free Dirac-Coulomb (scalar relativistic effects only)
- 4c Levy-Leblond (nonrelativistic)
- 2c X2C, the one-step exact two-component Hamiltonian
- 2c BSS, the two-step exact two-component Hamiltonian (= DKH(infinity,0))

- Up to quadratic response properties at the Hartree-Fock and DFT level
- First order properties with MP2
- Core excitation energies in the static exchange (STEX) approximation.
- Single/Double Ionization energies and spectra at the ADC(3)/ADC(2x) level of theory.

- Full symmetry handling for linear molecules (otherwise up to D2h)
- Parallelization using MPI library calls (MPI should be preinstalled)

- A one-step exact two-component Hamiltonian (X2C)
- Relativistic Green's function (propagator) module RELADC for the calculation of ionization energies
- Possibility to include the Gaunt interaction in HF calculations
- Implementation of several new density functionals
- Linear and quadratic response DFT
- Addition of the latest Dyall basis sets and more non-relativistic basis sets to the basis library
- Analysis by means of fragment orbitals
- New parallelization of the MOLTRA module with reduced I/O
- Parallelization of the LUCITA CI module

features.txt · Last modified: 2016/12/12 19:55 by hjaaj