&GLOBAL PROJECT CH4 RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD Quickstep ! Electronic structure method (DFT,...) &DFT &POISSON ! Solver requested for non periodic calculations PERIODIC NONE PSOLVER WAVELET ! Type of solver &END POISSON &QS ! Parameters needed to set up the Quickstep framework METHOD GAPW ! Method: gaussian and augmented plane waves &END QS &XC ! Parametes needed to compute the electronic exchange potential &XC_FUNCTIONAL NONE ! No xc functional &END XC_FUNCTIONAL &HF ! Hartree Fock exchange. In this case is 100% (no fraction specified). &SCREENING ! Screening of the electronic repulsion up to the given threshold. EPS_SCHWARZ 1.0E-10 ! Threshold specification &END SCREENING &END HF &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 4.6425962273 5.0574874650 5.2069537560 H 5.7240587065 5.0555482951 5.2189766147 H 4.2766068912 5.8773176685 5.8100567767 H 4.2759350196 4.1226994019 5.6087492584 H 4.2938562590 5.1744089096 4.1899119266 &END COORD &KIND H ! potential and basis for H &BASIS 3 1 0 0 3 1 12.25200000 0.02282200 1.86870000 0.15564000 0.41821000 0.48898000 1 0 0 1 1 0.10610000 1.00000000 1 1 1 1 1 1.00000000 1.00000000 &END POTENTIAL ALL &POTENTIAL 1 0 0 0.20000000 0 &END &END KIND &KIND C ! potential and basis for C &BASIS 5 1 0 0 6 2 1252.60000000 0.00557360 0.00000000 188.57000000 0.04149600 -0.00027440 42.83900000 0.18263000 -0.00255830 11.81800000 0.46129000 -0.03337500 3.55670000 0.44931000 -0.08730500 0.54258000 0.00000000 0.53415000 1 0 0 1 1 0.16058000 1.00000000 1 1 1 3 1 9.14260000 0.04449900 1.92980000 0.23108000 0.52522000 0.51227000 1 1 1 1 1 0.13608000 1.00000000 1 2 2 1 1 0.80000000 1.00000000 &END POTENTIAL ALL &POTENTIAL 4 2 0 0.34883045 0 &END &END KIND &END SUBSYS &END FORCE_EVAL