TROVE
Getting started:
Introduction
TROVE Quick start
Getting TROVE
Theory
Outputs
TROVE elements
Frames and vibrational coordinates
Z-matrix
Symmetry
Basis sets
Checkpoints
Quantum numbers
TROVE systems
Molecules
Potential energy functions
Kinetic energy operators
Dipole moment functions
Adding new molecules
TROVE functionality
Line lists and Spectra
Refinement
Additional Features
RichMol: Interfacing with other molecular codes
Benchmarks and examples
Summary
Glossary
How to cite TROVE
References
MIT License
TROVE
Index
Index
B
|
C
|
D
|
E
|
F
|
K
|
M
|
N
|
P
|
R
|
S
|
V
|
Z
B
basic-function
Basis
C
CONTRACTION
control
Coords
D
DIAGONALIZER
DIPOLE
E
enermax
EQUILIBRIUM
exp_coeff_thresh
F
For more information, refer to quickstart.
Frame
K
KinOrder
M
Moltype
N
Nassignments
Natoms: Number of atoms (nuclei) N.
Nmodes: Number of modes or degrees of freedom M (here M=3N-6).
Npolyads
,
[1]
P
POTEN
PotOrder
PRIMITIVES
print
R
REFER-CONF
S
sample_attempts
sample_points
SPECPARAM
SYEV
SYMGROUP: Molecular symmetry group.
symm_toler
V
verbose: Verbosity level controlling amount of information in the standard output.
Z
Zmat