CCL: ORCA 4.1. has been released (repost)



 Sent to CCL by: "Frank  Neese" [Frank.Neese:+:kofo.mpg.de]
 Dear CCL'ers,
 (apologies if you received this before - the CCL administrator has informed me
 that there was a network
 problem at the time this was first posted and encouraged me to post the message
 again)
 We are all very proud that we can present ORCA Version 4.1. to you! ORCA is a
 general purpose quantum
 chemistry program with particular emphasis on low-oder scaling wave function
 based correlation
 methods, spectroscopy and transition metal chemistry. ORCA is free of charge for
 academic users (see
 below).
 We are very excited to release this version of ORCA! The user community has now
 grown to over 20000
 users world-wide. We are happy and proud that ORCA is now so widely embraced by
 the scientific
 community and we will continue and intensify our efforts to give you the best
 program possible.
 With the release of ORCA 4.1, we have moved our forum and download site to a new
 server at the Max
 Planck Institute fuer Kohlenforschung, where the ORCA team now has its home
 base. Please visit
 https://orcaforum.kofo.mpg.de.
 Please enjoy ORCA and do good science with it! This is the source of our
 inspiration and motivation to
 continue.
 Frank Neese on behalf of all ORCA developers!
 December 13, 2018
 List of new features for ORCA 4.1:
 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: allow irrep occupations to change during SCF if an
 unoccupied orbital
 has lower energy than an occupied one
 -	The next (but not this) ORCA release will feature all functionals from the
 libxc library
 Semiempirical methods
 -	XTB method of Grimme et al.
 Coupled cluster
 -	Iterative solution of the (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
 -	Multilevel implementation with different levels of PNO accuracy, MP2, HF,
 including multilevel
 DLPNO-IP
 -	F12-Triples scaling for RHF canonical CCSD(T) based on the CCSD/ CCSD-F12
 ratio
 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)
          o	AO driven integral direct for calculations on larger molecules
          o	Fock matrix -> conventional, direct, RIJ/COSX
          o	MPI parallel
          o	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
 Optimization
 -	Nudge elastic band method to locate transition states
 -	Enabled 3-dimensional relaxed potential energy surface scan
 -	Improvement of redundant 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)
 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).
 -	Fixed a bug in the time integration of the equations of motion which
 compromised energy
 conservation.
 Spectroscopic properties
 -	orca_pnmr module tool to calculate paramagnetic NMR spectra
 -	NMR chemical shifts with RI-MP2 and double hybrid DFT including GIAOs,
 spin-component scaling
 and CPCM
 -	NMR Spin-Spin coupling in calculations with DFT/HF
 -	Automatic NMR spectrum prediction in solution involving a conformer search and
 Boltzmann
 averaging
 -	NMR with 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:
 o	Transient spectra (excited state absorption) for CIS/TDA
 o	Triplet gradients (with RIJ, COSX and all) for all cases.
 o	Spin orbit coupling (including CPCM) and gradients
 o	Root following scheme for optimization
 o	Slow term to correct energy of relaxed excited state
 o	Full TD-DFT with double hybrids
 -	ESD module to calculate spectroscopic properties
 o	Vibrationally resolved absorption spectra including Duschinsky rotation and/or
 vibronic coupling.
 o	Fluorescence and Phosphorescence rates with same options.
 o	Resonance Raman spectra with the same options
 o	works with CIS/TDDFT, ROCIS, CASSCF and EOM/STEOM.
 o	Seven different schemes for obtaining an excited state PES and five different
 choices of coordinate
 systems
 Analysis tools:
 -	Open Shell Local Energy Decomposition (LED) of the local coupled cluster
 energy
 -	Dispersion interaction Density plots
 -	LED for DLPNO-MP2
 -	LED for the frozen state
 -	Update of the AIM interface
 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.