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Next: Vibrational Spectrum of Phenyl Up: Samples for turbo.in files Previous: Introduction   Contents   Index

RI-MP2 calculation of Phenyl

Geometry optimization at MP2 level using the RI approximation. Number of max. SCF iterations is set to 99 (scf_msil=99). The number of geometry cycles is set to 40 (geo_nrgc=40). The program will determine the symmetry of the molecule (gen_symm=auto, default). The coordinates are in TURBOMOLE format, there is no need for specifying a coordinate format.

%method
GEOMY :: ri-mp2/TZVP [geo_nrgc=40,scf_msil=99,gen_symm=auto]
%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