Q-Chem 4.3 User’s Manual
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3
Q-Chem
Inputs
3.1
IQmol
3.2 General Form
3.3 Molecular Coordinate Input (
$molecule
)
3.4 Cartesian Coordinates
3.5
Z
-matrix Coordinates
3.6 Job Specification: The
$rem
Array Concept
3.7
$rem
Array Format in
Q-Chem
Input
3.8 Minimum
$rem
Array Requirements
3.9 Comments (
$comment
)
3.10 User-Defined Basis Sets (
$basis
and
$aux_basis
)
3.11 User-Defined Pseudopotentials (
$ecp
)
3.12 User-Defined Exchange-Correlation Density Functionals (
$xc_functional
)
3.13 User-defined Parameters for DFT Dispersion Correction (
$empirical_dispersion
)
3.14 Addition of External Charges (
$external_charges
)
3.15 Applying a Multipole Field (
$multipole_field
)
3.16 User-Defined Occupied Guess Orbitals (
$occupied
and
$swap_occupied_virtual
)
3.17 Polarizable Continuum Solvation Models (
$pcm
)
3.18 SS(V)PE Solvation Modeling (
$svp
and
$svpirf
)
3.19 User-Defined van der Waals Radii (
$van_der_waals
)
3.20 Effective Fragment Potential calculations (
$efp_fragments
and
$efp_params
)
3.21 Natural Bond Orbital Package (
$nbo
)
3.22 Orbitals, Densities and ESPs on a Mesh (
$plots
)
3.23 Intracules (
$intracule
)
3.24 Geometry Optimization with General Constraints (
$opt
)
3.25 Isotopic Substitutions (
$isotopes
)
3.26 Multiple Jobs in a Single File:
Q-Chem
Batch Job Files
3.27
Q-Chem
Output File