![]() ![]() Some of them can do these calculations much better. Nearly 30 quantum chemistry programs have been supported (see Section 3.1), although ![]() intensities from Hessian, coordinates, and other related data generated by quantum chemistry programs or by the user Calculate harmonic vibrational frequencies and (optional) I.R.After being rewritten in Fortran 90 in the spring of 2017, U NI M OV IB has been released as Was initially written in Fortran 77 during 20 when I was in Dallas, US and in Tianjin, China, and worked as a front-end interface for the L OCALMODES program developed in theĬATCO group in SMU, but its ancient predecessor has been started since 2009 when I was in UTĪustin. U NI M OV IB is a U NIfied interface for M Olecular V IBrational harmonic frequency calculations. Ī.2 For developers: interface to other QC programs. Ĥ.4 Calculate “experimental” frequencies of HDOĪ.1 Format of the UniMoVib data file. Institute of Modern Physics, Northwest University, Xi’an, Chinaġ.1 Features. ![]()
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