Multiwfn now supports electronic excitation analysis for CP2K users

dummy@example.com (sobereva) — Mon, 14 Feb 2022 04:42:50 +0000

Multiwfn has supported directly loading electronic excitation information from CP2K TDDFT output file, and both NTO and hole-electron analyses now are fully available for CP2K users to characterize electronic excitation of periodic systems.

Multiwfn now also supports easily creating TDDFT input file of CP2K.

Please update Multiwfn to latest version, and check corresponding part of updated Section 3.21.A of Multiwfn manual for detail.

In addition, Multiwfn now supports plotting UV-Vis spectrum directly based on CP2K output file via main function 11.

More functions will be available for CP2K in the future. Currently supported functions are listed in Section 2.9.2.2.

Multiwfn forum / Multiwfn now supports electronic excitation analysis for CP2K users

Multiwfn now supports electronic excitation analysis for CP2K users