20 Eylül 2012 Perşembe

Harmonic frequency scaling in NWChem

...is difficult to find information about, but apparently it IS possible:
http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2012/08/0021._NWCHEM_FW:_BOUNCE_nwchem-users_emsl.pnl

Example input:

Title "acetate"Start  acetateechocharge -1geometry autosym units angstrom C     0.0191498     0.0215213     0.0191498 H     -0.621688     -0.620669     0.658428 H     0.658428     -0.620669     -0.621688 H     -0.628475     0.649316     -0.628475 C     0.881900     0.883055     0.881900 O     1.74905     0.315740     1.74905 O     0.799516     2.22959     0.799516endbasis* library "cc-pvtz"enddft  mult 1  direct  noio  XC b3lyp  grid fine  mullikenenddriverendset vib:scalefreq  0.9854task dft optimizetask dft freq

which gives:
 Temperature                      =   298.15K frequency scaling parameter      =   0.9854 Zero-Point correction to Energy  =   29.486 kcal/mol  (  0.046990 au) Thermal correction to Energy     =   31.752 kcal/mol  (  0.050601 au) Thermal correction to Enthalpy   =   32.345 kcal/mol  (  0.051544 au) Total Entropy                    =   64.086 cal/mol-K   - Translational                =   38.129 cal/mol-K (mol. weight =  59.0133)   - Rotational                   =   23.739 cal/mol-K (symmetry #  =        1)   - Vibrational                  =    2.218 cal/mol-K Cv (constant volume heat capacity) =   11.268 cal/mol-K   - Translational                  =    2.979 cal/mol-K   - Rotational                     =    2.979 cal/mol-K   - Vibrational                    =    5.309 cal/mol-K
c.f.

 Temperature                      =   298.15K frequency scaling parameter      =   1.0000 Zero-Point correction to Energy  =   29.923 kcal/mol  (  0.047686 au) Thermal correction to Energy     =   32.173 kcal/mol  (  0.051272 au) Thermal correction to Enthalpy   =   32.766 kcal/mol  (  0.052215 au) Total Entropy                    =   64.008 cal/mol-K   - Translational                =   38.129 cal/mol-K (mol. weight =  59.0133)   - Rotational                   =   23.739 cal/mol-K (symmetry #  =        1)   - Vibrational                  =    2.141 cal/mol-K Cv (constant volume heat capacity) =   11.132 cal/mol-K   - Translational                  =    2.979 cal/mol-K   - Rotational                     =    2.979 cal/mol-K   - Vibrational                    =    5.173 cal/mol-K

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