Detailed change log¶
Changes ORCA 6.0.1¶
Fixed¶
DFT¶
Crash when XCFun functional was overwritten with LibXC.
Hessian fixed for DFT GGA, NoRI, RKS.
VV10 Hessian is blocked even if invoked with
CALC_HESS=TRUE
and similar.Wrong orbitals for non-self-consistent DFT-NL calculations (wB97M-V, wB97X-V, B97M-V).
X_WR2SCAN
:Exchange can now be specified individually in the
%method
block.Fixed crashes when second derivatives are requested.
TRAH is now disabled per default when using
X_WR2SCAN
.If second derivatives are requested, will now automatically switch to numerical second derivatives.
Added appropriate warnings for the above changes.
Fixed PBEh-3c gCP parameters for Krypton and Lithium to be consistent with Grimme’s stand-alone.
gCP is now fixed (and extended) for r2SCAN-3c up to Z=103.
Remove restriction to COSX for wB97X-3c .
TD-DFT¶
Ground state gradient for TDDFT calculations with
sgradlist
was wrong.DCORR
2/3 withDoSCS
giving wrong results in parallel.(D)-Correction not available for full TDDFT.
Fix for memory estimates for Hessian/TDDFT when running without COSX.
FollowIRoot
was not supposed to do anything if the overlap was to small, was still updating.Fixed interface to
BHP22
solver in CIS.
MP2¶
Crash in conventional U-MP2.
Parallel crash in RI-MP2 density.
Crash in (RI-)MP2 gradient with SMD.
Crash in (RI-)MP2 density with PGC and RIJK.
MP2+CPCM gradient was wrong.
Crash in NearIR + B2PLYP.
Bug with MP2 gradient in property file.
MDCI¶
SemiCore was not applied correctly if ECP is present.
ECP-related crashes.
Fixed redundant integral generation for specific problems.
Restored old CITrafos to address reported performance issues.
Added missing 4th-order doubles term in (T) for RKS reference (already present in UKS-(T), RKS-DLPNO-(T), and UKS-DLPNO-(T) and zero for RHF/UHF reference).
UHF CIS/STEOM calculation with
UseCISUpdate
is set tofalse
.RHF STEOM: TD-DFT initial guess.
AutoCI¶
Fixed large stack allocation, e.g., in MRCC.
Fixed runtime behavior for
!Moread Noiter
(falsely reporting “not converged”).Fixed
!UseSym
falsely aborting.AutoCI gradients: abort at start of a calculation when RI is requested instead of after coupled cluster iterations.
CASSCF/NEVPT2/QD-NEVPT2¶
Issue running LR over SA-CASSCF solution.
Incorrect setting of gauge origin in CASSCF QDPT led to misleading output and in some cases complained about not being able to find densities for the origin evaluation.
Canonicalize the inactive and virtual spaces of AVAS guesses, to avoid spurious warnings about core orbitals in the following CASSCF calculation.
AVAS: fixed wrong number of occupied orbitals in case no occupied orbitals should have been selected.
TRAH-CASSCF: compute generalized Fock matrix which is needed for the CASSCF nuclear gradient.
Fixed redundant generation of coupling coefficients in the CI guess.
Fixed ABS/CD spectra in calculation with !UseSym and QD-NEVPT2: The wrong densities were picked for the CASSCF transition moments.
Fixed ABS/CD when the NEVPT/QD-NEVPT2 ground state differs from CASSCF. Respecitve transition were missing.
Fixed MCD spectra not using transition densities from QD-NEVPT2 for the flag
DoFullSemiclassical=true
.Updated manual: Reported
D4TPre
are updated to the new default value 1e-12. ORCA 5 usedD4TPre=1e-10
.Fixed closed-shell case, e.g. CAS(6,3), crashing in NEVPT2.
Fixed NEVPT2/FIC-NEVPT2 wrong energies or crashing for the Vija class to wrong addressing.
Fixed ICE densities not stored in density container.
ANISO¶
Fixed T and L matrices passed to the single-aniso.
Fixed wrong number of non-relativistic states passed to single-aniso.
QDPT¶
Corrected QDPT transition density for excitations beyond “none”.
Information added to QDPT AMatrix.
Issues in QDPT properties in
orca_lft
have been addressed.
QM/MM¶
Speed issue for QMMM optimizations.
Crystal-QMMM and compound crashed.
Removed leftover files from QMMM-IRC amd QMMM-NEB.
Relativity¶
Crash for F12 + X2C/ZORA/DKH.
Unnecessary abort in AutoCI gradients with X2C/DKH/ZORA.
Disabled X2C+GIAO+FiniteNuc (not yet implemented).
2nd-order PC correction to DKH gDSO now skipped when
fpFWtrafo==false
due to numerical instability.
Solvation¶
Disabled analytical gradient and Hessian for XTB calculations requesting CPCMX (not implemented).
FINAL SINGLE POINT ENERGY for calculations requesting CPCMX was wrong.
Crash for calculations requesting Freq + CPCM + dummy atoms.
Crash for QM/QM2 calculations with CPCM requesting excited states.
Crash for multiple XYZ File Scans for DRACO.
Crash with CPCM + NoIter + Pal + open-shell.
Fix for GC and CPCM.
Optimization¶
Multi-XYZ optimization crash.
Random possible break when using GFN-xTB Hessian.
Random crashes for
RECALC_HESS=TRUE
.COPT was saving wrong Cartesian Hessian under certain conditions, would break.
Maximum number of angles that can be included is fixed + better error message.
Analytic Hessian as initial Hessian option crashed with IRC.
Crash in NEB-TS with subsequent Hessian, caused by change of number of parallel processes for NEB (max 32).
NEB parallelization (will - again - automatically start in parallel, if enough processes are available).
GOAT¶
GOAT/DOCKER/SOLVATOR now running on Windows.
WorkerRandomStart fixed and working as intended.
-REACT
and-EXPLORE
were (by mistake) not included sqrt(NFrag) to number of opts.Missing timings for GOAT.
DOCKER¶
Abort if all final optimizations fail, was ending normally.
Do not switch to COPT if constraints are given.
Stability analysis¶
Stability analysis + closed-shell systems + post-processing (Hirshfeld, NBO, …).
SkipSecondSTAB
was still checking for energy differences between steps. Now will move on regardless.
orca_2json
¶
Exported relativistic integrals were wrong in, HMO and angular momentum were missing.
Choice of origin corrected.
Empty
[]
and[""]
are no longer crashing but disabling the options.Invalid property JSON syntax in the following cases:
multiple geometries (e.g. optimizations);
some jobs with multiple properties of the same kind;
CIPSI energies;
MDCI EOM energies;
XTB jobs;
energy extrapolation.
orca_mapspc
¶
XAS/XES broadening functions satisfy FWHM.
Adjusted .stk files normalization to report band integrals.
Compound¶
MORead with same type and number of atoms but different arrangement.
Bugs in statistical functions.
Miscellaneous¶
SOMF(1X) parallel bug in semi-numeric Coulomb.
Dummy/ghost atoms lead to crash in Hessian (partial fix).
Fixed bug of Fermi smearing calculations of two-electron systems.
Hangup in
leanscf_aftermath
when using F12 and ECPs.Issues in RIXSSOC, XESSOC spectra in ROCIS have been addressed.
Issues in computing RI-SSC Integrals have been addressed. This property is now turned on in CASSCF, LFT and MRCI modules.
Fixed a crash in MD and L-OPT when the input file name was “orca”.
Default COSX algorithm is set to AUTO everywhere, as originally intended.
Disable frozen-core approximation when no frozen-core electrons are present.
orca_vib
was not able to read hess file from AnFreq run.For very small systems restart Hessian could crash.
Small deviations between the Guess CI Matrix and the Sigma Vector in GS-ROCIS.
DCD-CAS: Removed left-over files.
Uncontracted MRCI: Fixed partial general contraction calls in the MRCI integral transformation (crashed before).
Crash for geometry optimization followed by a vibrational frequency calculation with fixed point group Ci.
Removal of
posix_memalign
, due to glibc/kernel bug.NBO communication fixed.
Fixes a crash in the integral transformation.
Crash in
orca_vpot
due to missing prescreening matrix.
Improvements¶
Output¶
Print all orbital energies for
!PrintMOs
and!LargePrint
.Removed redundant warning when using gCP for elements Z > 36 (Kr).
Added citations for wr2SCAN and DFT-D4 extension.
Better printing of the spin coupling situation of the states resulting from GS-ROCIS calculations.
Prepended a counter to irrep labels when printing vibrational frequencies.
orca_2json
¶
Citations added to json output file.
Absolute path in basename possible.
orca_mapspc
¶
Added support for VCD, XASSOCV and XESSOCV spectrum processing.
Symmetry¶
Ensured correctness of gradient cleanup, geometry optimizations with fixed point groups and calculations of vibrational frequencies (for point groups with real irreps using pure Hartree-Fock).
Ensured correctness of the petite-list algorithm for SCF energy and gradient.
Compound¶
Implemented automatic knowledge of basenames.
Added GOAT interface.
Miscellaneous¶
Added ASCII checker to input file.
Add the possibility to read multi-XYZ files with no ‘>’.
QDPT in CASSCF now uses the magnetic origin as defined in
%eprnmr
(if not set, defaults to CenterOfNucCharge for backwards compatibility).Reduced disk usage and optimized performance for CASSCF (transition) densities in density container.
Keep topology in initial IDPP path generation.
Add CIS Gradient in property file.
Changes ORCA 6.0.0¶
SCF and Infrastructure¶
Significant improvements to the SOSCF solver to make it more robust, preventing huge steps that break the SCF. Overall improvements on the DIIS solvers.
Due to the SCF updates, the AutoTRAH is now not so often needed and will start now only from above 50 cycles (
AutoTRAHIter
).Improvements to the memory handling of TD-DFT, CP-SCF and the Hessian
Basis sets¶
def-TZVP and ma-def-TZVP pseudo-potential basis sets for the actinides (Z = 89, Ac - 103, Lr)
Lehtola’s hydrogenic gaussian basis set family (HGBS) including polarized (HGBSP) and augmented (AHGBS, AHGBSP) variants for all elements up to Oganesson (Z = 118)
def2-SVPD, def2-TZVPD, def2-TZVPPD, def2-QZVPD, def2-QZVPPD basis sets for lanthanoids
vDZP Grimme’s double-zeta valence basis set
!MINIX
now correctly activates the corresponding ECPAdded user-specified L-limit to AutoAux
AutoAuxLLimit
Fixed segfault in dhf-ECP
Fix for
DelECP
in%coords
Added
ReadFragBasis
keywords read fragment-specific basis sets from a file
Solvation¶
New charge correction / compensation algorithm (corrected charges printed in an additional file)
C-PCM/B scheme for QM/MM calculations
DDCOSMO and CPCM/X available for XTB calculations and QM/MM calculations
Generalization of names within all solvation models (C-PCM/SMD/ALPB/DDCOSMO/CPCM-X)
New discretization scheme for the cavity (C-PCM) based on a constant number of charges per unit of area
DFT¶
Allow LibXC functional customization via external parameters
Simple input keywords added for some LibXC functionals
Added wB97M(2) functional parameters: must be used with wB97M-V orbitals in a two-step job (compound script available)
D4 for elements 87 (Fr) - 103 (Lr)
r2SCAN-3c extension to elements 87 (Fr) - 103 (Lr)
Simple input keyword for functionals with revised D4 parameters by Grimme (wB97X-D4rev, wB97M-D4rev)
New hybrid functionals: r2SCANh, r2SCAN0, r2SCAN50, wr2SCAN, wB97X-3c
New double-hybrid functionals: Pr2SCAN50, Pr2SCAN69, wPr2SCAN50, kPr2SCAN50
Simple input keywords for 2021 variants of revDSD-PBEP86-D4 and revDOD-PBEP86-D4
Bugfixes for LibXC combined
*_xc_*
functionalsFixed crash for D4 + ghost atoms
Excited states¶
Analytical gradient for meta-GGA functionals
Small bugfix to spin-adapted triplets and NACMEs.
The FolllowIRoot for excited state optimization uses now a much more robust algorithm.
Relativity¶
Enabled
NumGrad
with relativistic methodsSecond order DKH picture-change correction of contact density
Minor fixes in DKH picture-change corrections of magnetic properties
Picture change corrections are activated automatically
Multiscale¶
Reading PDB files for 10k+ atoms with HETATMs now possible
Enabled correct FlipSpin behavior with QMMM
More efficient MM Module
Implemented wall potential
Coupled cluster / DLPNO¶
Implemented energy ordering for PNO generation
Added semicore treatment for DLPNO
Enable DLPNO-CCSD(T) calculations to run DLPNO-CCSD unrelaxed densities
MP2¶
Corrected memory estimates and batching in response and gradient
Removed the slow and limited analytic (RI-)MP2 Hessian code
Removed non-default Gamma-in-core option for RI-MP2 response
Disabled single-precision calculations
Disabled SemiDirect option in AO-MP2
Enabled range-separated DHDFT gradients with RIJDX
NEB¶
Improved IDPP initial path
More efficient GFN-xTB runs for NEB
COSX¶
Improvements to numerical integration grids, both for DFT and COSX
Faster grid step
Improved performance and accuracy in COSX, also for the gradient and Hessian
Properties¶
NMR spin-spin coupling:
Added
SpinSpinElemPairs
andSpinSpinAtomPairs
keywords to limit which couplings are computedReduced the number of CP-SCF perturbations necessary via a stochastic selection
DSO term was transposed.
Off-diagonal PSO elements had the wrong sign
Efficiency improvement: solve SD/FC CP-SCF equations in restricted mode for RHF, instead of always using UHF
Optimized numeric integration for HFC gauge correction
Removed
RITRAFO
option for CP-SCFSwitched to
tau=Dobson
as default handling of the kinetic energy density in meta-GGA magnetic properties with GIAOs
Hessian¶
Improvements to the Hessian to avoid accumulation on numerical noise and reduce the number of spurious negative frequencies.
Geometry Optimization¶
Several improvements to the geometry optimization, making is much more stable. Complete redesign of the Cartesian optimizer (!COPT), making it quick enough to be used together with faster methods.
Fallbacks in the geometry optimization in case something fails, e.g. if the internal coordinates are unacceptable.
Arbitrary spherical, ellipsoidal or box-like wall potentials can be added, which will reflect on the energy and gradients and can be used during geometry optimization.
Miscellaneous¶
CHELPG charges that reproduce the ESP together with the molecular dipole moment
Fixed issues with constraints in multi-step jobs
Molden output: store ECP info in
[Pseudo]
block, set point charge atomic number to 0, handling of ghost atomsMade the
ExtOpt
interface easier to useStore energy from NEB and IRC in the XYZ file