ORCA Max Plank Institute
ORCA
is a multi-purpose quantum-chemical software package. It features a wide variety of
methods ranging from semi-empirical methods to density functional theory to correlated single-
and multi-reference wave-function based methods. Environmental as well as relativistic effects
can be taken into account.
ORCA is the leading software tool in the calculation of spectroscopic properties of open-shell molecules.
ORCA is the leading software tool in the calculation of spectroscopic properties of open-shell molecules.
Typical Calculations
- Hartree-Fock.
- MP2.
- Coupled Cluster and Coupled Pair.
- Density Functional Theory.
- Cuadratic Convergence.
- Counterpoise Correction.
- CASSCF.
- NEVPT2.
- CASPT2.
- DCD-CAS(2).
- Full CI Energies and Properties.
Properties
- IR Spectra.
- Raman Spectra.
- Resonance Raman Spectra.
- NRVS spectra.
- Animation of vibrational modes.
- Thermochemistry.
- Electrical Properties.
- NMR Chemical Shifts.
- Hyperfine and Quadrupole Couplings.
- EPR g-Tensor, Zero-Field Splitting Tensor.
- QM/MM.
- Hartree-Fock.
- MP2.
- Coupled Cluster and Coupled Pair.
- Density Functional Theory.
- Cuadratic Convergence.
- Counterpoise Correction.
- CASSCF.
- NEVPT2.
- CASPT2.
- DCD-CAS(2).
- Full CI Energies and Properties.
Properties
- IR Spectra.
- Raman Spectra.
- Resonance Raman Spectra.
- NRVS spectra.
- Animation of vibrational modes.
- Thermochemistry.
- Electrical Properties.
- NMR Chemical Shifts.
- Hyperfine and Quadrupole Couplings.
- EPR g-Tensor, Zero-Field Splitting Tensor.
- QM/MM.
#ORCA Basic Input DFT calculation
! UKS PBE TZVP
! PMODEL #Initial density guess
! XYZfile #Type of coordinates
! TightSCF #SCF convergence criteria
! PAL8 #Number of core processors
! Opt #Geometry optimization
#Type Charge Multiplicity
* xyz 0 1
Symbol X1 Y1 Z1
C X2 Y2 Z2
H X3 Y3 Z3
Pt X4 Y4 Z4
*
! UKS PBE TZVP
! PMODEL #Initial density guess
! XYZfile #Type of coordinates
! TightSCF #SCF convergence criteria
! PAL8 #Number of core processors
! Opt #Geometry optimization
#Type Charge Multiplicity
* xyz 0 1
Symbol X1 Y1 Z1
C X2 Y2 Z2
H X3 Y3 Z3
Pt X4 Y4 Z4
*