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Complexes

Complexes. What to do ? How to do ?. Energy difference. C2_H6_N0_O1_F0_S0. E COMPLEX – (E FRAGMENT1 + E FRAGMENT2 ). +. O1_H2_ 112. C2_H4_ 112. C2_H6_N0_O1_F0_S0_ 123. Create an fragment input file. Remove atoms of fragement 1 (O1_H2) from complex

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Complexes

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  1. Complexes Whattodo? Howtodo?

  2. Energydifference C2_H6_N0_O1_F0_S0 • ECOMPLEX – (EFRAGMENT1 + EFRAGMENT2) + O1_H2_112 C2_H4_112 C2_H6_N0_O1_F0_S0_123

  3. Create an fragment input file • Remove atoms of fragement1 (O1_H2) from complex • New composition save in name (.com) • C2_H4_112 • Edit file: put a new stochiometry matrix in to input 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

  4. INPUT SAMPLE C2_H4_112 # G3MP2B3 Opt(Cartesian,Tight,CalcAll,MaxStep=1,MaxCycles=300) QCISD=MaxCyc=200 SCF(XQC) NoSymm 4 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 C -1.00483800 -1.79070600 1.72274100 C -0.64747700 -2.49626200 2.72377700 H -4.57960384 -0.26330764 1.66514964 H -2.33214300 0.12309600 -0.40487900 H -1.50385600 2.03708500 -1.26587400 H -1.18616800 0.95853300 -2.32526200

  5. Enthalpydifference C2_H6_N0_O1_F0_S0 • HCOMPLEX – (HFRAGMENT1 + HFRAGMENT2) + O1_H2_112 C2_H4_112 C2_H6_N0_O1_F0_S0_123

  6. RUNS • Create a libraryonclusterunder project library: …/fragments • Create a library …/fragments/start • Uploadallinputs of fragmentsinto: …/fragments/start • Start thecalcs! • Script should be startedfrom …/fragements library

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