Slide 6 of 17
Jaguar continues to improve upon itself in terms of both enhancements over existing functionalities and in providing new technology.
Jaguar 3.0 includes significant performance increases in HF vibrational frequencies and DFT calculations, as well as overall improvements for all types of calculations.
Vibrational frequencies computed numerically can now be restarted from a previous job, so that no work is lost if a calculation is interrupted for any reason.
The ability to handle open shell systems is added to the LMP2 module.
Basis sets with f functions are added to the existing large selection of standard basis sets.
Charges fitting from electrostatic potentials can now be constrained to match the total molecular charge and the permanent moments up to octapoles.
Jaguar 3.0 introduces a completely new job management scheme, making it extremely easy to run one or more jobs, both locally and on remote machines across a network. All running jobs (local and remote) may be monitored for progress.
Two significant new features include a new type of wavefunction, GVB-LMP2, and the interface to the Natural Bond Orbital analyses, which will be discussed separately next.