SCM: Examples

Uracil: Resonance Raman

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.

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