Glossary

KinOrder

Expansion order of the KEO

PotOrder

Expansion order of the PEF.

Natoms: Number of atoms (nuclei) $N$ .

Nmodes: Number of modes or degrees of freedom $M$ (here $M=3N-6$ ).

SYMGROUP: Molecular symmetry group.

verbose: Verbosity level controlling amount of information in the standard output.

dstep: numerical difference step size used in finite differences (Angstrom or radian).: Stand-alone keywords

For more information, refer to TROVE Quick start.

Coords

Type of the coordinate, linear (linearised) or local (curvilinear).

Frame

Molecular frame.

Zmat

Z-matrix block defining the Z-matrix coordinates and nuclear (atomic) masses.

print

Block with printing options

Nassignments

(alias N_EIGEN-CONTRIBUTIONS) defines the number of the assignments to generate.

exp_coeff_thresh

Expansion coefficients of the field checkpoints kinetic.chk, potential.chk and external.chk that are smaller by magnitude than this threshold are not included in the corresponding checkpoint.

Moltype

The type of molecule (XYZ, XY2, XY3, XY4, ZXY3, etc).

REFER-CONF

reference configuration, RIGID or NON-RIGID.

PRIMITIVES

block defining parameters of the primitive bases.

Npolyads

Maximal number of polyads.

CONTRACTION

Block defining parameters of the contracted basis set.

Npolyads

Maximal number of polyads in the contracted basis.

sample_points

number of sampling points in the symmetrisation procedure.

sample_attempts

number of symmetrisation attempts.

symm_toler

Numerical tolerance used in symmetrisation.

DIAGONALIZER

Block defining the diagonaliser (eigensolver) as well as its options (number of roots, maximal energy etc).

SYEV

LAPACK Eigensolver type DSYEV.

enermax

Maximal energy (cm^-1).

control

Control block (see TROVE Quick start).

Basis

Basis set block (See Basis sets).

EQUILIBRIUM

Equilibrium values of the molecule geometries in terms of the Z-matrix coordinates.

SPECPARAM

Special parameters used to define the coordinate to expand PEF, e.g. the Morse parameter $a$ .

POTEN

Potential block (see Potential energy functions).

DIPOLE

Dipole moment block (or external field block)