Hi there,
running the same Raman job with version 6.1 and 6.3, I get very similar vibrational frequencies but largely differing Raman intensities:
Excerpt from 6.1 .normal file:
23 1001.75 0.7072
24 1084.59 1.5235
25 1096.68 208.5233
Excerpt from 6.3 .normal file:
23 1001.75 0.3229
24 1084.59 0.8551
25 1096.68 50.6998
Is anybody aware of major changes in the Raman part of the code (or the CPKS solver)?
Have any defaults related to the evaluation of Raman intensities changed in 6.3?
Any comment is appreciated!
- Thomas
Here is the input deck:
START 4mba
MEMORY total 1000 mb
TITLE "4MBA : 6-31G* raman"
GEOMETRY NOCENTER NOAUTOZ NOAUTOSYM
LOAD format xyz "4mba.opt.xyz"
END
BASIS SPHERICAL
* library 6-31G* file /misc/condmat/niehaus/nim29319/opt/nwchem-6.3/src/basis/libraries/
END
DFT
DIRECT
ITERATIONS 500
XC xpbe96 cpbe96
GRID nodisk
END
DRIVER
MAXITER 100
END
RAMAN
NORMAL
LORENTZIAN
LOW 1000
HIGH 1800
WIDTH 15.0
END
PROPERTY
RESPONSE 1 8.8559e-2
DAMPING 0.007
END
HESSIAN
THRESH 1d-6
END
TASK DFT raman
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