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ORCA Input Library
Home
Setting up ORCA
ORCA Common Errors and Problems
General Input
Restarting calculations
Geometry input
Visualization and printing
Basis sets
RI and auxiliary basis sets
Effective Core Potentials
Numerical precision
SCF Convergence Issues
Semiempirical methods
DFT calculations
Broken-symmetry DFT
Double-hybrid DFT
MP2 & MP3
Relativistic approximations
Geometry optimizations
Minimum energy path calculations
Tutorial: Intrinsic Reaction Coordinate (IRC)
Tutorial: NEB calculations
Tutorial: Saddlepoint ("TS") optimization via relaxed scan
Vibrational Frequencies & Thermochemistry
Molecular properties
Frozen core calculations
Coupled cluster
Extrapolation methods
Excited state calculations
TDDFT
Tutorial: Resonance Raman
X-Ray Spectroscopy (XAS, XES, ROCIS)
CASSCF calculations
DMRG
Tutorial: Setting up the orbitals for a CAS calculation
Interfaces and QM/MM
ORCA & Chemshell
ORCA-ASE
Orbital and density analysis
FOD analysis
Localized orbital centroid analysis
Continuum solvation (CPCM,COSMO, SMD)
Useful scripts and commands for ORCA Input/Output
orbs
Molecular dynamics
ORCA Input Library
DMRG
Todo...
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