vibrational_analysis.h File Reference

#include <occ/core/vibration.h>
#include <occ/io/occ_input.h>
#include <occ/qm/wavefunction.h>

Include dependency graph for vibrational_analysis.h:

Classes
struct	occ::driver::VibrationalAnalysisConfig
	Configuration options for vibrational frequency analysis. More...

Namespaces
namespace	occ
namespace	occ::driver

Functions
core::VibrationalModes	occ::driver::vibrational_analysis (const io::OccInput &config, const qm::Wavefunction &wfn, const VibrationalAnalysisConfig &vib_config={})
	Perform vibrational frequency analysis on an optimized geometry.
core::VibrationalModes	occ::driver::vibrational_analysis (const io::OccInput &config, const qm::Wavefunction &wfn)
	Convenience function for standard frequency analysis.