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AOFORCE calculation of Benzene

Analytical (for_nfre=0, default) calculation of the vibrational spectrum at DFT/B-3LYP level using the RI approximation. Number of SCF cycles ist set to 99 (scf_msil=99).

%title
Force calculation of Benzol
%method
FORCE :: ri-b-p/SVP [scf_msil=99]
%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 
     .00000000000000      4.74300003051758       .00000000000000  h 
%end




TURBOMOLE