fromage
latest
General
1. Program overview and install
2. Essential glossary
3. Tutorial for geometry optimisation
4. License
5. Contact
6. References
Theoretical background
1. ONIOM cluster models
2. Ewald point charge fitting
3. Minimal Energy Conical Intersection optimisation
4. Population analysis
Program documentation
1. Interfaces
2. Input file description
3. Structure manipulation in fromage
4. Miscellaneous scripts
5. fromage
fromage
Docs
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Index
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Index
C
|
D
|
E
|
F
|
H
|
L
|
M
|
N
|
O
|
R
|
S
|
X
C
CATC_coupling() (in module fromage.utils.exci_coupling.CATC)
D
diabatize() (in module fromage.utils.exci_coupling.diabatize)
E
EC
EEC
Electrostatic embedding
element (class in fromage.utils.exci_coupling.elements)
Exciton coupling
F
fromage.fdist
module
fromage.utils
module
fromage.utils.exci_coupling
module
fromage.utils.exci_coupling.CATC
module
fromage.utils.exci_coupling.diabatize
module
fromage.utils.exci_coupling.elements
module
fromage.utils.exci_coupling.read_g09
module
fromage.utils.exci_coupling.xyz
module
fromage.utils.per_table
module
H
High level
L
Low level
M
mass (fromage.utils.exci_coupling.elements.element attribute)
Mechanical embedding
MECI
mg
mh
ml
Model system
module
fromage.fdist
fromage.utils
fromage.utils.exci_coupling
fromage.utils.exci_coupling.CATC
fromage.utils.exci_coupling.diabatize
fromage.utils.exci_coupling.elements
fromage.utils.exci_coupling.read_g09
fromage.utils.exci_coupling.xyz
fromage.utils.per_table
N
name (fromage.utils.exci_coupling.elements.element attribute)
num_to_elem() (in module fromage.utils.per_table)
number (fromage.utils.exci_coupling.elements.element attribute)
O
ONIOM
open_xyz() (in module fromage.utils.exci_coupling.xyz)
R
read_ES() (in module fromage.utils.exci_coupling.read_g09)
read_natoms() (in module fromage.utils.exci_coupling.read_g09)
read_NTO() (in module fromage.utils.exci_coupling.read_g09)
read_SCF() (in module fromage.utils.exci_coupling.read_g09)
read_TD() (in module fromage.utils.exci_coupling.read_g09)
read_xyz() (in module fromage.utils.exci_coupling.read_g09)
Real system
rl
S
SC-EEC
symbol (fromage.utils.exci_coupling.elements.element attribute)
symbols_from_xyz() (in module fromage.utils.exci_coupling.xyz)
X
xyz_to_matrix() (in module fromage.utils.exci_coupling.xyz)
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