10.1. ORCA Structure¶
10.1.1. Program Components¶
The program system ORCA consists of several separate programs that call each other during a run. The following basic modules are included in this release (listed in alphabetical order):
orca |
Main input+driver program |
orca_ailft |
Ab Initio Ligand Field Theory |
orca_autoci |
CI type program using the automated generation environment (ORCA-AGE) |
orca_casscf |
Main program for CASSCF driver |
orca_casscfresp |
CASSCF static linear response |
orca_cclib |
Precalculation of one particle coupling coefficients for ACCCI |
orca_chelpg |
Calculation of different kinds of ESP charges |
orca_ciprep |
Preparation of data for MRCI calculations (frozen core matrices and the like) |
orca_cipsi |
Iterative Configuration Expansion Configuration Interaction (ICE-CI) |
orca_cis |
Excited states via CIS and TD-DFT |
orca_cisresp |
CIS response calculation |
orca_compound |
General driver of the ORCA compound language |
orca_crystalprep |
Set up an embedding calculation from a crystal structure file |
orca_eca |
Auxiliary program for solving magnetic model Hamiltonians |
orca_eda |
Energy decomposition analysis module |
orca_esd |
Excited state dynamics program for calculating vibronic spectra, resonance Raman, … |
orca_grad |
General gradient module |
orca_guess |
Generation of an intial guess for SCF and CASSCF |
orca_leanscf |
Self consistent field program for HF and DFT |
orca_lft |
Ligand Field Theory |
orca_loc |
Calculation of localized molecular orbitals |
orca_mcrpa |
CASSCF linear response for excited states |
orca_md |
Molecular dynamics program |
orca_mdci |
Matrix driven correlation program: CI, CEPA, CPF, QCISD, CCSD(T) |
orca_mm |
Classical forcefield components |
orca_mp2 |
MP2 program (conventional, direct and RI) |
orca_mrci |
MRCI and MRPT calculations (individually selecting) |
orca_ndoint |
Calculates semiempirical integrals and gradients |
orca_nmrspectrum |
Simulates NMR spectra from calculated NMR parameters |
orca_numfreq |
Numerical Hessian computation |
orca_pc |
Addition of point charge terms to the one-electron matrix |
orca_plot |
Generation of orbital and density plots |
orca_pop |
External program for population analysis on a given density |
orca_prop |
Calculation of molecular properties |
orca_propint |
Calculation of property integrals |
orca_rel |
(Quasi) Relativistic corrections |
orca_rocis |
Excited states via the ROCIS method |
orca_scfgrad |
Analytic derivatives of SCF energies (HF and DFT) |
orca_scfresp |
self consistent field response |
orca_startup |
Calculation of startup data before each single point |
orca_vpot |
Calculation of the electrostatic potential on a given molecular surface |
orca_vpt2 |
VPT2 analysis |