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Vibrational Spectrum of Phenyl

Calculation of the vibrational spectrum of Phenyl at MP2 level. Analytical second derivatives are not implemented in TURBOMOLE, so they are calculated numerically (for_nfre=1). Symmetry is set explicitly to $ C_{2v}$ (gen_symm=c2v).

%method
FORCE :: ri-mp2/TZVP [for_nfre=1,gen_symm=c2v]
%charge
0
%coord
     .00000000000000     -2.68300008773804       .00000000000000  c 
     .00000000000000     -4.74300003051758       .00000000000000  h 
     .00000000000000     -1.34150004386902     -2.32354623433702  c 
     .00000000000000     -2.37150001525879     -4.10755851657859  h 
     .00000000000000     -1.34150004386902      2.32354623433702  c 
     .00000000000000     -2.37150001525879      4.10755851657859  h 
     .00000000000000      1.34150004386902     -2.32354623433702  c 
     .00000000000000      2.37150001525879     -4.10755851657859  h 
     .00000000000000      1.34150004386902      2.32354623433702  c 
     .00000000000000      2.37150001525879      4.10755851657859  h 
     .00000000000000      2.68300008773804       .00000000000000  c 
%end




TURBOMOLE