TheoDORE

Capabilities

Wavefunction analysis

Analysis of state density matrices

• Population analysis
• Attachment/detachment densities and natural difference orbitals

Analysis of transition density matrices

• Charge transfer numbers - electron-hole correlation plots
• Natural transition orbitals
• Exciton size

Interfaces

TheoDORE is interfaced to a number of quantum chemical programs providing a wide range of computational methods:

• Q-Chem: ADC, TDDFT
• Columbus: MR-CI, MCSCF
• Molcas: RASSCF, CASPT2
• Turbomole: CC2, ADC(2), TDDFT
• Terachem: TDDFT
• Natural orbitals in Molden format (generated by any program)
• ORCA, Gaussian, GAMESS, ADF: TDDFT (starting in version 1.1, parsed with the external cclib library)

Graphical output

Internal plotting utilities:

• Electron-hole correlation plots
• Property graphs

Interfaces to external graphics programs:

• Orbital export in Molden format
• Compact export of orbitals as Jmol script