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#1 2019-03-21 16:30:08
- waliabhu
- Member
- Registered: 2019-03-21
- Posts: 1
Electron excitation analysis using CAS output
is it possible to do all the excited state analysis using CASSCF/CASCI output files from Gaussian or ORCA , rather than using CIS/DFT output files? Is it reasonable?
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#2 2019-03-21 17:00:33
Re: Electron excitation analysis using CAS output
All methods that rely on loading coefficients of configuration functions cannot be applied to these methods, such as hole-electron analysis and NTO analysis. However, there are some general excitation state analyses method in Multiwfn, for example, the analysis based on density difference between excited state and ground state (introduced in Section 3.21.3 and illustrated in Section 4.18.3 of the manual). To carry out this analysis, you need to provide wavefunction file containing natural orbitals of CASSCF/CASCI type for ground state and excited state, respectively.
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