Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools

Topics

(1/11) > >>

[1] natural charge TURBOMOLE vs Gaussian16

[2] Bond orders based on the excited state CC2 densities

[3] Molecular orbitals of excited states

[4] Cube file generation with SOC calculations

[5] hybrid functional and bandgap.

[6] How to generat file47 for gennbo (NBO7)

[7] Population analysis new vs old (moloch)

[8] [HowTo] Generate NTOs from TDDFT

[9] Create wfn file with natural orbitals for Multiwfn

Navigation

[0] Up one level

[#] Next page