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General
Orca
PySCF
OpenMolcas
Psi4
Program
Energy
Geometry Opt
Transition State Opt
Calc Type
Freq
Calculation Parameters
HF
DFT
CASSCF
CASCI
MP2
CCSD
CCSD(T)
Method
Basis
SCF Type
RI / DF
Direct
Natural Orbitals
SD
FCI
Rank
Quadratic
SD
SD(T)
SDT
Rank
DLPNO
XC Functional
Mix Guess
Stability Analysis
Active Space
# Elec
# Orbs
# Roots
Freeze
CASCI
Canonical
Natural
Output Orbitals
SC_NEVPT2
FIC_NEVPT2
CASPT2
MRPT
Advanced SCF Options
Tight Conv
DIIS
Second Order
Solver
SAD (default)
HCore
Initial Guess
Molecule
Charge
Multiplicity
Angstrom
Bohr
Units
XYZ File
XYZ Geometry
XYZ File
Generated Input File
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