Index A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Z | Δ | Ω A Absorption Spectrum via ESD ADC2 additive ADEX ADFT Ahlrichs Basis Sets AIMD AMFI Analytic DFT Angular Momentum Limits and Nomenclature ANO Basis Sets Architecture of ORCA ASA Atomic Decomposition Methods ADEX ADLD, [1] ADLD(D) ADLD(D4) Atomic Dipole Moment and Polarizabilities AutoAux AUTOCI AUTOCI Keywords Aux Basis Sets AuxC AuxJ AuxJK, [1] B B3LYP-3c B97-3c Basis Set Extrapolation Basis Set Keywords Basis Sets Basis Sets Linear Dependencies BLOCK Interface Broken-Symmetry Wavefunctions and Exchange Couplings BubblePole Approximation BUPO C C-PCM C-PCM Computing Terms Options CABS Cartesian Index Conventions for EPR and NMR Tensors CAS-DFT CASPT2 CASSCF CASSCF Linear Response CASSCF Theory CC2 CC3 CCSDT CCSDT-n CHELP Charges CHELPG Circular Dichroism Circularly Polarized Spectroscopies via ESD CIS CNDO Collinear Spin-Flip TDA Combination Bands Common Errors and Problems Compound Configuration Interaction Configuration Interaction Hierarchy Conical Intersections Core Excitations (CC) COSMO Counterpoise Corrections Counterpoise Corrections Keywords Coupled Cluster Coupled Cluster and CI Theories (MDCI) Coupled Cluster S-Diagnostic Coupled-Cluster Coupled-Cluster Density CP-SCF Crystal-QMMM D DCD-CAS def2 Basis Sets DeltaSCF Density Functional Theory Custom Functionals DFT Double-Hybrid Functionals GGA Global Double-Hybrid Functionals Global Hybrid Functionals Hybrid Functionals LibXC Local Functionals Range-Separated Double-Hybrid Functionals Range-Separated Hybrid Functionals DFT-3c DFT-D3 DFT-D4 DFT-NL Diagonal Born-Oppenheimer Correction DIIS Dispersion Corrections Distance Dependent Pre-Screening DKS Basis Sets DLPNO Keywords DLPNO-EOM-CC DLPNO-NEVPT2-F12 DLPNO-STEOM-CCSD DMRG DOCKER Double-Hybrid DFT and MP2 Douglas-Kroll-Hess (DKH) DRACO Dunning Basis Sets Dynamic Correlation E EDA EDA Keywords Effective Core Potentials (ECPs) Electric Moments Electrical Properties Electrical Properties Keywords EOM-CCSD EOM-CCSD Keywords EOM-CCSD Theory EPR EPR Tensors Index Conventions ESD and STEOM-CCSD Essential Calculation Elements Excited State Dynamics (ESD) Excited States Calculations Excited States via DFT Excited States via EOM-CCSD Excited States via HF Excited States via IH-FSMR Excited States via PNO-CC Excited States via Semiempirical Methods Excited States via STEOM Excited States via TDDFT F F12 Basis Sets F12-CCSD(T) F12-MP2 Fast Multipole Method (FMM) FCI Fermi Smearing FIC-MRCC FIC-MRCI FIC-NEVPT Fluorescence Rates via ESD Fluorescence Spectra via ESD Foreword by F. Neese Fractional Occupation Fractional Occupation Number Weighted Density (FOD) Frontier MO Population Analysis Frozen Core Frozen Core Options MDCI FT-DFT Full-CI G G-Tensor G-Tensor Keywords g-Tensor with MRCI Geometry Optimization GFN-xTB (interfaced) (native) Ghost Atoms - Basis Sets GOAT Graphical User Interfaces (GUI) GVPT2 H Hartree-Fock Theory (HF) HF-3c HFLD HFLD Keywords High Accuracy Thermochemistry: the HEAT protocol Hirshfeld Population Analysis Hyperfine Coupling Hyperfine Coupling Keywords I ICE-CI ICE-NEVPT2 IH-FSMR IH-FSMR-CCSD Implicit Solvation INDO Infrared Spectra Initial Guess Installation Integral Compression and Storage Integral Handling Interfaces Internal Conversion Rates via ESD Intersystem Crossing Rates via ESD IR IRC Isomer Shift Isotope Shifts in Vibrational Spectra J Jensen Basis Sets K KDIIS L L-Edges LANL Basis Sets Literature Computational Chemistry Local Correlation Local Energy Decomposition (LED) Local Spin Analysis Löwdin Population Analysis M Magnetic Circular Dichroism Magnetic Circular Dichroism via ESD Magnetic Exchange Coupling Decomposition Magnetic Exchange Properties Magnetic Properties via MP2 Magnetic Properties via QDPT Magnetic Properties via ROCIS Magnetic Properties with MRCI Magnetic Relaxation Magrelax Keywords Mayer Population Analysis MBIS MBIS Population Analysis MC-RPA MCD Keywords MCD with MRCI MCPDFT MCRPA MCRPA Keywords MDCI MDCI Keywords, [1] MECP meta-GGA MM MNDO Modelchemistries Molecular Dynamics (MD) Molecular Mechanics Mössbauer Spectroscopy Mössbauer Spectroscopy Keywords MP2 Derivatives MP2 Local MP2 Magnetic Properties MP3 MP4 MP5 MR-CI Tutorial MR-EOM-CC MRCI MRCI Keywords MRPT Mulliken Population Analysis Multiscale Simulations Møller-Plesset Perturbation Theory (MP2) N Natural Bond Orbital Analysis Natural Chemical Shielding Analysis Natural Population Analysis Natural Transition Orbitals (MCRPA) NBO NBO Analysis NCS NDDO NDO Near IR (NIR) NEARIR NEB NEVPT2 NEVPT2 Keywords NEVPT2-F12 NICS NL NMR NMR Keywords EPRNMR NMR NCS NMR Shielding Tensor Orbital Decomposition NMR Spin-Spin Coupling Constants NMR Tensors Index Conventions NOCV NOCV Keywords Non-Adiabatic Coupling Matrix Elements NRVS Spectra NTOs and NDOs via ROCIS NTOs in TD-DFT Nuclear Magnetic Resonance Nucleus-independent chemical shielding O One Photon Spectroscopy ONIOM OO-MP2 openCOSMO-RS OPI ORCA citations ORCA Name ORCA Python Interface orca_2json orca_mapspc Overtones P Paramagnetic NMR Shielding Tensors PBEh-3c Phosphorescence Rates via ESD Phosphorescence Spectrum via ESD Picture Change Effects with MRCI PictureChange PNMR PNO-CC PNO-EOM-CC Polarizabilities POLY ANISO Interface Population Analysis Population Analysis Keywords Population Analysis of Excited States (TDDFT) Population Analysis of UNOs Post-HF Magnetic Properties Potential Energy Surface Scans via TD-DFT Property File Pseudospin Hamiltonians PTE PTES Q QDPT QM/QM2 QM/QM2/MM QMMM, [1], [2] QRO Quadrupole Splitting Quasi-Degenerate SC-NEVPT2 Quickstart Guide R Raman Spectra Random Phase Approximation Relaxation Resolution-of-the-Identity (RI) Resolution-of-the-Identity Keywords Resonance Raman Spectra Resonant Raman Spectrum via ESD RESP RESP Charges RI-J RI-JK RI-MP2 RIJCOSX RIXS via ROCIS ROCIS, [1] ROCIS Keywords ROCIS Magnetic Properties RPA, [1] RRHO Running ORCA r²SCAN-3c S Sapporo Basis Sets SARC Basis Sets SCF Convergence SCF Convergence Issues SCF Damping SCF Keywords SCF Level Shift Self-Consistent-Field (SCF) Semiempirical Methods SF-TD-DFT SF-TDA Simplified TDA and TD-DFT SINGLE ANISO Interface SMD SOLVATOR SOMF SOSCF Spectroscopy & Properties Spin-Orbit Coupling Spin-Orbit Coupling Correction to the Total Energy Spin-Rotation Constants Spin-Spin Coupling Constants srDFT Stability Analysis starting ORCA State-averaged SC-NEVPT2 Static Correlation STEOM STEOM-CCSD STEOM-CCSD and ESD Structure and Reactivity subtractive Symmetry T TCutPairs TCutPNO TD-DFT, [1], [2] TD-DFT Keywords TD-DFT NTOs Thermochemistry TRAH Transition Metal L-Edges with ROCIS Transition States U UCO UHF Natural Orbitals UNO Utilities Utilities and Visualization V Vibrational Circular Dichroism Vibrational Corrections via VPT2 Vibrational Frequencies Vibrational Spectroscopy VPT2 W Why is ORCA called ORCA ? Workflows and Automatization X X-Ray Spectroscopy with MRCI X2C XAS via MCRPA XES Z Zero-Field Splitting Zero-Field Splitting Keywords Zero-Field Splitting with MRCI ZORA ZORA Basis Sets Δ ΔSCF Ω ωB97X-3c
