!====================================================!
! Input for calculation with the ONETEP program      !
!                                                    !
! Single point energy of a methyl radical            !
!                                                    !
! Created by CKS:  04/07/2008                        !
! Minor modifications by jd 04/2010.                 !
!                                                    !
! Chris-Kriton Skylaris                              !
! School of Chemistry                                !
! University of Southampton                          !
! Highfield                                          !
! Southampton SO17 1BJ                               !
! UK                                                 !
!====================================================!



TASK SINGLEPOINT

CUTOFF_ENERGY 600.0   eV
MAXIT_NGWF_CG 100
XC_FUNCTIONAL CAPZ
SPINPOLARIZED TRUE

OUTPUT_DETAIL VERBOSE 

DO_PROPERTIES T
CUBE_FORMAT T
GRD_FORMAT F

%block lattice_cart
18.897263129999999      0.000000000000000       0.000000000000000
0.000000000000000       18.897263129999999      0.000000000000000
0.000000000000000       0.000000000000000       18.897263129999999
%endblock lattice_cart

%block positions_abs
C 9.91028143074812       9.80903540245093       9.75690175838795
H 10.91359794134945      8.00667802794912       9.73681972798573
H 10.96958100054825      11.57892780618616      9.78699041087775
H 7.84766613515804       9.84150251339653       9.74674187567885
%endblock positions_abs


%block species
C C 6 4 7.0 
H H 1 1 6.5
%endblock species


%block species_pot
C C_01.recpot
H H_04.recpot
%endblock species_pot