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Excited states, frequency-dependent properties, and stability analysis

Excited state calculations with RPA or CIS (based on HF-SCF) and TDDFT procedures as well as stability analyses (SCF or DFT) are carried out by the program escf.

You will need a well converged HF-SCF or DFT calculation that were converged to at least $scfconv=7, see Section 4.4.2.

Details of calculations are specified with the command ex:

MAIN MENU FOR RESPONSE CALCULATIONS

OPTION | STATUS | DESCRIPTION
-------------------------------------------------------------------
rpas   | off    | RPA SINGLET EXCITATIONS (TDHF OR TDDFT)
ciss   | off    | TDA SINGLET EXCITATIONS (CI SINGLES)
rpat   | off    | RPA TRIPLET EXCITATIONS (TDHF OR TDDFT)
cist   | off    | TDA TRIPLET EXCITATIONS (CI SINGLES)
polly  | off    | STATIC POLARIZABILITY
dynpol | off    | DYNAMIC POLARIZABILITY
single | off    | SINGLET STABILITY ANALYSIS
triple | off    | TRIPLET STABILITY ANALYSIS
nonrel | off    | NON-REAL STABILITY ANALYSIS

ENTER <OPTION> TO SWITCH ON/OFF OPTION, * OR q TO QUIT
If you have selected an option, e.g. rpas, and quit this menu, you will get another menu:
SELECT IRREP AND NUMBER OF STATES
ENTER ? FOR HELP, * OR Q TO QUIT, & TO GO BACK
This should be self-evident.



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