2 <?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
4 <String Name="CP2K input">&GLOBAL
12 ChArGe 2 !Some comment
13 MuLtIpLiCiTy 3 !Another comment
14 BASIS_SET_FILE_NAME BASIS_MOLOPT
15 POTENTIAL_FILE_NAME POTENTIAL
29 PRECONDITIONER FULL_ALL
37 DENSITY_CUTOFF 1.0E-12
38 GRADIENT_CUTOFF 1.0E-12
40 &XC_FUNCTIONAL PBE
41 &END XC_FUNCTIONAL
58 CENTER_TYPE PBC_AWARE_MAX_MINUS_MIN
65 EWALD_PRECISION 1.0E-06
69 MM_INDEX 2 4 6 9 11 13 15 18 20 22 24 26
72 MM_INDEX 1 3 5 7 8 10 12 14 16 17 19 21 23 25
93 COORD_FILE_NAME %s !one more comment
105 BASIS_SET DZVP-MOLOPT-GTH
110 BASIS_SET DZVP-MOLOPT-GTH
119 <Int Name="QM charge">2</Int>
120 <Int Name="QM multiplicity">3</Int>