Silicon RHF BASIC INFO ---------- Generated by: CRYSTAL2003 Method: RHF DFT functional: None Periodicity: 3 Spin unrestricted: .false. Nuclear repulsion energy (au/atom): -4.200509061764448 Number of electrons per primitive cell 8 GEOMETRY -------- Number of atoms 2 Atomic positions (au) 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 Atomic numbers for each atom (+200 implies pseudoatom) 214 214 Valence charges for each atom 4.0000000000000E+00 4.0000000000000E+00 Primitive lattice vectors (au) 0.0000000000000E+00 5.1296621556694E+00 5.1296621556694E+00 5.1296621556694E+00 0.0000000000000E+00 5.1296621556694E+00 5.1296621556694E+00 5.1296621556694E+00 0.0000000000000E+00 K SPACE NET ----------- Number of k points 8 Number of `real' k points on BZ edge 8 k point coordinates (au) 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01-3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01 3.0621828087817E-01-3.0621828087817E-01 6.1243656175634E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.1243656175634E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 6.1243656175634E-01 BASIS SET --------- Number of Gaussian centres 2 Number of shells per primitive cell 10 Number of basis functions ('AO') per primitive cell 42 Number of Gaussian primitives per primitive cell 10 Highest shell angular momentum (s/p/d/f/g... 1/2/3/4/5...) 3 Code for shell types (s/sp/p/d/f... 1/2/3/4/5...) 2 2 2 4 2 2 2 2 4 2 Number of primitive Gaussians in each shell 1 1 1 1 1 1 1 1 1 1 Sequence number of first shell on each centre 1 6 11 Exponents of Gaussian primitives 2.0871000000000E+00 1.1464000000000E+00 3.4240000000000E-01 4.4610000000000E-01 1.1830000000000E-01 2.0871000000000E+00 1.1464000000000E+00 3.4240000000000E-01 4.4610000000000E-01 1.1830000000000E-01 'Normalized' contraction coefficients without m-dependent normalization 3.0098420484637E+00 1.9203853959954E+00 7.7586574622601E-01 9.7474724462951E-01 3.4964298562377E-01 3.0098420484637E+00 1.9203853959954E+00 7.7586574622601E-01 9.7474724462951E-01 3.4964298562377E-01 2nd 'normalized' contraction coefficients (p coeff for sp shells, 0.0 otherwise) 8.6965165911299E+00 4.1123159952884E+00 9.0799499001157E-01 0.0000000000000E+00 2.4051778078084E-01 8.6965165911299E+00 4.1123159952884E+00 9.0799499001157E-01 0.0000000000000E+00 2.4051778078084E-01 Position of each shell (au) 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 -1.2824155389174E+00-1.2824155389174E+00-1.2824155389174E+00 MULTIDETERMINANT INFORMATION ---------------------------- GS ORBITAL COEFFICIENTS --------------------------- 7.9927874568142E-02 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -2.8262251738009E-01 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 -1.8480536384432E-03 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 0.0000000000000E+00 3.1778950736229E-01 0.0000000000000E+00 EIGENVALUES ----------- k 1 0.00000000 0.00000000 0.00000000 -8.3654527718958E-01-2.0855050412594E-01-2.0855050412594E-01-2.0855050412594E-01 1.1891116371242E-01 1.1891116371242E-01 1.1891116371242E-01 1.6642614221042E-01 4.8905871448045E-01 5.5993323168592E-01 5.5993323168592E-01 7.0605030728642E-01 8.6499950558517E-01 8.6499950558517E-01 8.6499950558517E-01 1.0845740016273E+00 1.0845740016273E+00 1.0845740016273E+00 1.1874293233021E+00 1.1874293233021E+00 1.3682921598936E+00 1.3682921598936E+00 1.3682921598936E+00 1.5285057402088E+00 1.5285057402088E+00 1.5285057402088E+00 3.0863962899448E+00 3.0863962899448E+00 3.0863962899448E+00 3.1999760552302E+00 3.6143223221555E+00 3.6143223221555E+00 3.6143223221555E+00 3.6584331265112E+00 9.0595232556836E+00 9.0998780449430E+00 9.0998780449430E+00 9.0998780449430E+00 9.4963012296477E+00 9.4963012296477E+00 9.4963012296477E+00 9.5221533702082E+00 k 2 -0.30621828 0.30621828 0.30621828 -8.3195540313868E-01-2.4528906228096E-01-2.1458434393753E-01-2.1458434393753E-01 1.2112567282366E-01 1.2873111845318E-01 1.2873111845318E-01 1.9164631417601E-01 5.0097442550864E-01 5.5884325681737E-01 5.5884325681737E-01 6.8605998196272E-01 8.7087516518368E-01 8.7097496240349E-01 8.7097496240349E-01 1.0564198656000E+00 1.0687921848831E+00 1.0687921848831E+00 1.1911137685880E+00 1.1911137685880E+00 1.3813695578425E+00 1.3957621401173E+00 1.3957621401173E+00 1.5386574220184E+00 1.5386574220184E+00 1.5619812446828E+00 3.0953070972747E+00 3.1171873104694E+00 3.1171873104694E+00 3.1553855866583E+00 3.6172352384823E+00 3.6172352384823E+00 3.6473503138099E+00 3.7104355682694E+00 9.0295682518751E+00 9.1131656229938E+00 9.1189605126448E+00 9.1189605126448E+00 9.4985126051165E+00 9.4985126051165E+00 9.5096928174714E+00 9.5640262470037E+00 k 3 0.30621828 -0.30621828 0.30621828