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