Sample directory: adf/Vibron_RR_uracil/
Example shows a calculation of the Resonance Raman spectrum of uracil.
A frequency restart file 'restart.freq' is used as input in the resonance Raman calculation. This restart file is the TAPE21 of a frequency calculation of the runfile 'restart.freq.run'.
First the to ASCII dumped TAPE21 'restart.freq.ascii' is undumped again to make a binary file.
cp $ADFHOME/examples/Test/e_Vibron_RR_uracil/restart.freq.ascii . $ADFBIN/udmpkf < restart.freq.ascii restart.freq
Next the resonance Raman calculation is performed by setting the 'VIBRON' subkey in the 'GEOMETRY' block key, including both the 'EXCITATION' block key and the 'VIBRON' block key. These are the only differences with the frequency run where only the 'FREQUENCIES' subkey was set in the 'GEOMETRY' block key., and the 'EXCITATION' and 'VIBRON' block key were not set.
$ADFBIN/adf << eor Title Input generated by modco EPRINT SFO NOEIG NOOVL NOORBPOP SCF NOPOP END NOPRINT BAS FUNCTIONS UNITS length angstrom angle degree END ATOMS N -0.0147481688 -0.0251586720 0.0000000000 C -0.0263429706 1.3809974655 0.0000000000 N 1.2556533768 1.9305098959 0.0000000000 C 2.5041083561 1.2440596334 0.0000000000 C 2.3755611578 -0.2074475201 0.0000000000 C 1.1446314693 -0.7882184482 0.0000000000 H -0.9346804118 -0.4675883900 0.0000000000 O -1.0845317554 2.0515533614 0.0000000000 H 1.3029888073 2.9549419374 0.0000000000 O 3.5819185026 1.8899458170 0.0000000000 H 3.2859343437 -0.7987226158 0.0000000000 H 0.9976482662 -1.8650665505 0.0000000000 END BASIS type DZ core NONE END XC GGA Becke88 Perdew86 END SYMMETRY tol=0.001 GEOMETRY VIBRON END SCF iterations 50 converge 1.0e-6 1.0e-6 mixing 0.2 lshift 0.0 diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0 END EXCITATION ONLYSING LOWEST 5 END MBLOCKBIG VIBRON NMTAPE restart.freq RESRAMAN STPSIZ 0.1 DOMODES 11 13 16 17 DSCHEME ELCHAR END INTEGRATION 4.0 4.0 END INPUT
Note that used basis set is too small to get accurate results.
