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发表于 2018-12-13 17:45:13
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从4.0.1.2到4.1，取得了瞩目的进展。比G09->G16的提升大得多得多
a. SCF/DFT
◦ B97M-V, wB97M-V, wB97X-V plus various D3 variants of B97 functionals
◦ Simple input keywords for DSD-BLYP, DSD-PBEP86, and DSD-PBEB95
◦ CPCM analytic Hessian
◦ DLPNO-double hybrid DFT including gradient
◦ SymRelax option in %method
b. Semiempirical methods ◦ XTB method of Grimme et al.
c. Coupled cluster
◦ Iterative solution of the full (T) equations for DLPNO-CCSD(T)
◦ Open shell DLPNO-CCSD density and spin density matrices
◦ Full DLPNO-MP2 gradient
◦ CIM (Cluster in molecules) Implementation with MP2, CCSD(T), DLPNO-MP2 and DLPNO-CCSD(T)
◦ IP and EA coupled cluster methods and their DLPNO variants
◦ STEOM-CCSD for open shells
◦ SOC between bt-PNO-STEOM and STEOM states
◦ Improved Multilevel implementation including multilevel DLPNO-IP
◦ F12-Triples scaling for RHF canonical CCSD(T) based on the CCSD/ CCSD-F12 ratio
d. Multireference
◦ New CASSCF SuperCIPT converger is reliable and efficient.
◦ New options for final orbitals to find partner orbitals for the chosen active space e.g. bonding / anti-bonding partners.
◦ MC-RPA (Multiconfigurational random phase approximation)
◦ AO driven integral direct for calculations on larger molecules
◦ Fock matrix -> conventional, direct, RIJ/COSX
◦ MPI parallel
◦ NTOs for visualizing transitions
◦ Checking stability of state specific CASSCF wave functions by orca_mcrpa
◦ Dynamic correlation dressed (DCD-CAS) method with inclusion of relativistic effects (SOC, spin-spin, magnetic fields)
◦ CASSCF RIJCOSX allows two separate auxiliary basis sets
◦ CASCI/NEVPT2 protocol for XAS and RIXS
e. Optimization
◦ Nudge elastic band method to locate transition states
◦ Enabled 3-dimensional relaxed potential energy surface scan
◦ Improvement of redundandant internal coordinate generation
◦ Faster and more smooth convergence for 3-dimensional systems and embedded cluster models
◦ Intrinsic reaction coordinate (IRC) following
◦ Swart model Hessian (good for weak interactions)
f. Molecular Dynamics
◦ MD simulations can now use Cartesian, distance, angle, and dihedral angle constraints.
◦ The MD module now features cells of several geometries (cube, orthorhombic, parallelepiped, sphere, ellipsoid), which can help to keep the system inside of a well-defined volume.
◦ The cells can be defined as elastic, such that their size adapts to the system. This enables to run simulations under constant pressure.
◦ Ability to define regions (subsets of atoms) enables applications such as thermostating different parts of the system to different temperatures (cold solute in hot solvent, temperature gradients, ...)
◦ Trajectories can now be written in XYZ and PDF file format.
◦ A restart file is written in every simulation step. Simulations can be restarted to seamlessly continue.
◦ The energy drift of the simulation is now displayed in every step.
◦ The MD module now works with a broader range of methods (semiempirics, ECPs, QM/MM).
◦ Fixed a bug in the time integration of the equations of motion which compromised energy conservation.
g. Spectroscopic properties
◦ orca_pnmr module tool to calculate paramagnetic NMR spectra
◦ NMR chemical shifts with RI-MP2 and double hybrid DFT including GIAO’s, spin-component scaling and CPCM
◦ NMR Spin-Spin coupling in calculations with DFT/HF
◦ NMR wth ZORA
◦ Maximoff-Scuseria correction for the kinetic energy density in GIAO-based calculations with meta-GGA functionals
◦ Exact and gauge invariant transition moments and approximate decomposition into dipole, quadrupole etc terms in all modules.
◦ PNO-ROCIS method for more efficient X-ray absorption calculations
◦ IP-ROCISD for high spin ROHF references
◦ TD-DFT:
◾ Transient spectra (excited state absorption) for CIS/TDA
◾ Triplet gradients (with RIJ, COSX and all) for all cases.
◾ Spin orbit coupling (including CPCM) and gradients
◾ Root following scheme for optimization
◾ Slow term to correct energy of relaxed excited state
◾ Full TD-DFT with double hybrids
◦ ESD module to calculate spectroscopic properties
◾ Vibrationally resolved absorption spectra including Duschinsky rotation and/or vibronic coupling.
◾ Fluorescence and Phosphorescence rates with same options.
◾ Resonance Raman spectra with the same options
◾ works with CIS/TDDFT, ROCIS, CASSCF and EOM/STEOM.
◾ Seven different schemes for obtaining an excited state PES and five different choices of coordinate systems
h. Analysis tools: ◦ Open Shell LED
◦ Dispersion interaction Density plots
◦ LED for DLPNO-MP2
◦ LED for the frozen state
◦ Update of AIM interface
◦ NBO 7 compatibility (i4)
i. Miscellaneous ◦ Compound method (Infrastructure, plus W2.2, W1, G2(MP2), G2(MP2-SVP), G2(MP2-SV) methods)
◦ Property file (additional properties, plus new infrastructure)
◦ Decomposition of correlation energy for canonical RHF CCSD energies to singlet - triple pairs
◦ Additional EP2 extrapolation schemes using RI-MP2 and DLPNO-MP2 methods as cheap methods (request from forum)
◦ Lanthanide new def2 basis sets
◦ def2-XVP/C auxiliary basis sets for Ce-Lu by Chmela and Harding.
◦ Robust Second order optimizer for localized orbitals
◦ Added a few basis sets.
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发表于 2018-12-13 17:37:48
