How to turn jws files into spectra5/31/2023 ![]() Improved SCF convergence for long range-corrected (LRC) functionals.Ability to optionally optimize geometries with qRNN in the VCD/ECD workflow.PCM implicit solvent method is now compatible with the Jaguar keywords nofail, nops_opt_switch, check_min.Added analytic or pseudospectral RI-MP2 energies, gradients, and second derivatives.Analyze results of solubility FEP simulations using the full-featured Perturbation Report Panel.New `jws` command-line interface to interface with GraphDB jobs. ![]() ![]()
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