&GLOBAL PROJECT ethene RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep ! Electronic structure method (DFT,...) &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL &POISSON ! Solver requested for non periodic calculations PERIODIC NONE PSOLVER WAVELET ! Type of solver &END POISSON &SCF ! Parameters controlling the convergence of the scf. This section should not be changed. SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 300 &END SCF &XC ! Parametes needed to compute the electronic exchange potential &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 10 10 10 PERIODIC NONE ! Non periodic calculations. That's why the POISSON section is needed &END CELL &TOPOLOGY ! Section used to center the atomic coordinates in the given box. Useful for big molecules &CENTER_COORDINATES &END &END &COORD C -2.15324 3.98235 0.00126 C -0.83403 4.16252 -0.00140 H -0.25355 3.95641 0.89185 H -0.33362 4.51626 -0.89682 H -2.65364 3.62861 0.89669 H -2.73371 4.18846 -0.89198 &END COORD &KIND H ELEMENT H BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q1 &END KIND &KIND C ELEMENT C BASIS_SET DZVP-GTH-PADE POTENTIAL GTH-PADE-q4 &END KIND &END SUBSYS &END FORCE_EVAL