Ryba GUI for ORCA
Upload XYZ File (optional)
Upload a file to populate coordinates below
XYZ Coordinates
Editable coordinate input
Calculation Type
Optimization
Single Point
Frequency
Opt + Frequency
TD-DFT
Transition State Search
IRC (Intrinsic Reaction Coordinate)
Relaxed Surface Scan
GOAT Conformer Analysis
Multi-step (Compound) Job
Compound Job Steps
Add New Job Step
Add multiple sequential jobs. Each step runs in order.
TD-DFT Number of Excitations (NRoots)
IRC Direction
Forward
Backward
Both
Number of Steps
Scan Type
Bond
Angle
Dihedral
Atoms to Scan (comma-separated indices)
Number of Points
Freeze Atoms (comma-separated indices, optional)
Atoms to freeze positions during optimization
Method
PBE
BP86
BLYP
PBE0
B97-3c
wB97X
wB97X-V
wB97M
wB97M-V
CAM-B3LYP
LC-wPBE
TPSS
M06-L
M06
M06-2X
TPSSh
PWPB95
r2SCAN-3c
HF-3c
Hartree-Fock
MP2
CCSD
CCSD(T)
DLPNO-CCSD(T)
GFN1-xTB
GFN2-xTB
Dispersion Correction
None
D3BJ
D4
D3ZERO
D3
Approximations
None
RI
RI-J
RIJK
RIJCOSX
Basis Set
def2-SVP
def2-SVPD
def2-TZVP
def2-TZVPD
def2-QZVP
def2-QZVPD
cc-pVDZ
cc-pVTZ
cc-pVQZ
aug-cc-pVDZ
aug-cc-pVTZ
Auxiliary Basis Set
def2/J (AutoAux)
def2-SVP/J
def2-TZVP/J
def2-QZVP/J
def2/JK (AutoAux)
def2-SVP/C
def2-TZVP/C
def2-QZVP/C
None
Solvent Model
None
CPCM
SMD
ALPB
Solvent
Integration Grid
defgrid1 (Coarse)
defgrid2 (Normal)
defgrid3 (Good)
SlowConvergence
TightSCF
Charge
Multiplicity
Memory per core (MB)
Number of CPUs
Custom Input Block (optional)
Generate ORCA Input