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Molecular Dynamics Force Fields,
DFTB
parameters
Нижегородский государственный университет им. Н.И. Лобачевского
>
QCHEM
>
Thermodynamic calculations with Moltran
Thermodynamic calculations with Moltran
Simple
TD
calculations with
MOLTRAN
TD
calculations using an Automatic Recognition of Internal Rotations (
ARIR
) procedure.
TD
calculations taking into account the internal rotations in a manual mode (using the .tdi-file for
TD
options setting)
Some publications dealing with
TD
calculations performed with
MOLTRAN
:
J.Phys.Chem.A, 2004, 108, 3642
J.Phys.Chem.A, 2003, 107, 8705
Russ.Chem.Bull., 2003, 52(4), 837