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Input file examples

DescriptionPython script (input)Text format (input)Log file (output)HDF5 file (output)
Reference states
SCF optimizationdownloaddownloaddownloaddownload
ROHF optimizationdownloaddownloaddownloaddownload
UHF optimizationdownloaddownloaddownloaddownload
Hamiltonian
Static Electric Fielddownloaddownloaddownloaddownload
Environment
CPCMdownloaddownloaddownloaddownload
SDMdownloaddownloaddownloaddownload
Potentail energy surfaces
Ground State Optimizationdownloaddownloaddownloaddownload
Excited State Optimizationdownloaddownloaddownloaddownload
Getting started
Input file keywords
Model chemistry
Molecule