SILICON BASIS SETS FOR THE CRYSTAL PROGRAM ========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: silicon Author: N.M. Harrison When: 1993 Comments: optimized in atomic Si (0.004Ha from Hartree-Fock limit) Use: Si outer sp(0.14) 14 4 0 0 8 2.0 1.0 149866.0 0.0001215 22080.6 0.0009770 4817.5 0.0055181 1273.5 0.0252 385.11 0.0926563 128.429 0.2608729 45.4475 0.4637538 16.2589 0.2952 0 1 8 8.0 1.0 881.111 -0.0003 0.0006809 205.840 -0.005 0.0059446 64.8552 -0.0368 0.0312 23.9 -0.1079 0.1084 10.001 0.0134 0.2387 4.4722 0.3675 0.3560066 2.034 0.5685 0.341 0.9079 0.2065 0.1326 0 1 3 4.0 1.0 2.6668 -0.0491 0.0465 1.078 -0.1167 -0.1005 0.3682 0.23 -1.0329 0 1 1 0.0 1.0 0.14 1.0 1.0 Title: silicon Author: M.D. Towler When: 1998 Comments: Derived from above basis. Reoptimized in bulk silicon. Includes new d polarization function. Use: Si Refs: used in "Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters", by A.R. Porter, M.D. Towler and R.J. Needs, PRB 60, 13534 (1999) ('large' BS) 14 7 0 0 8 2.0 1.0 149866.0 0.0001215 22080.6 0.0009770 4817.5 0.0055181 1273.5 0.0252 385.11 0.0926563 128.429 0.2608729 45.4475 0.4637538 16.2589 0.2952 0 1 8 8.0 1.0 881.111 -0.0003 0.0006809 205.840 -0.005 0.0059446 64.8552 -0.0368 0.0312 23.9 -0.1079 0.1084 10.001 0.0134 0.2387 4.4722 0.3675 0.3560066 2.034 0.5685 0.341 0.9079 0.2065 0.1326 0 1 1 4.0 1.0 3.7087 1.0 1.0 0 1 1 0.0 1.0 1.0537 1.0 1.0 0 1 1 0.0 1.0 0.3851 1.0 1.0 0 1 1 0.0 1.0 0.1271 1.0 1.0 0 3 1 0.0 1.0 0.4388 1.0 1.0 Title: silicon Author: M.D. Towler When: 1998 Comments: Harrison basis reoptimized in H doped bulk silicon. Use: Si Refs: used in "Muonium as a hydrogen analogue in silicon and germanium; quantum effects and hyperfine parameters", by A.R. Porter, M.D. Towler and R.J. Needs, submitted to PRB (Feb 1999) ('standard' BS) 14 4 0 0 8 2.0 1.0 149866.0 0.0001215 22080.6 0.0009770 4817.5 0.0055181 1273.5 0.0252 385.11 0.0926563 128.429 0.2608729 45.4475 0.4637538 16.2589 0.2952 0 1 8 8.0 1.0 881.111 -0.0003 0.0006809 205.840 -0.005 0.0059446 64.8552 -0.0368 0.0312 23.9 -0.1079 0.1084 10.001 0.0134 0.2387 4.4722 0.3675 0.3560066 2.034 0.5685 0.341 0.9079 0.2065 0.1326 0 1 3 4.0 0.96 2.6861 -0.0718 0.0405 1.1728 -0.1134 -0.1301 0.3682 0.2755 -0.7621 0 1 1 0.0 1.0 0.1222 1.0 1.0 Title: silicon "8-31G" Author: unknown When: unknown 14 4 0 0 8 2. 1. 1.5014E+05 0.0001215 2.2125E+04 0.0009770 4.8194E+03 0.0055181 1.2744E+03 0.0251973 3.8511E+02 0.0926563 1.2847E+02 0.2608729 4.5452E+01 0.4637538 1.6295E+01 0.2953117 0 1 8 8. 1. 8.8873E+02 -0.0003459 0.0006809 2.0584E+02 -0.0052770 0.0059446 6.4794E+01 -0.0369826 0.0312652 2.3901E+01 -0.1073151 0.1080957 1.0001E+01 0.0127982 0.2383955 4.4715E+00 0.3624269 0.3560066 2.0297E+00 0.5658142 0.3406668 9.0389E-01 0.1997194 0.1329270 0 1 3 4. 1. 2.0297E+00 -0.11570 -0.016939 9.0389E-01 -0.12262 0.052578 3.4543E-01 0.39751 0.33622 0 1 1 0. 1. 0.13569 1. 1. Title: silicon "8-41G" Author: unknown When: unknown 14 4 0 0 8 2. 1. 1.5014E+05 0.0001215 2.2125E+04 0.0009770 4.8194E+03 0.0055181 1.2744E+03 0.0251973 3.8511E+02 0.0926563 1.2847E+02 0.2608729 4.5452E+01 0.4637538 1.6295E+01 0.2953117 0 1 8 8. 1. 8.8873E+02 -0.0003459 0.0006809 2.0584E+02 -0.0052770 0.0059446 6.4794E+01 -0.0369826 0.0312652 2.3901E+01 -0.1073151 0.1080957 1.0001E+01 0.0127982 0.2383955 4.4715E+00 0.3624269 0.3560066 2.0297E+00 0.5658142 0.3406668 9.0389E-01 0.1997194 0.1329270 0 1 4 4. 1. 4.4715E+00 -0.01036 -0.00391 2.0297E+00 -0.10806 -0.01333 9.0389E-01 -0.13907 0.04813 3.4543E-01 0.40866 0.33929 0 1 1 0. 1. 0.13599 1. 1. Title: "6-21G(*)" Author: Binkley Pople Hehre J Am Chem Soc 102 939-946 1980, ibid. 104 2797-2803 1982 Comments: Use: SiO2 (4sp 0.17, d 0.45) - Ref. 1 Ilmenite(MgSiO3, Zeolites) (4sp 0.13, d 0.45) - Ref. 2 Refs: (1) R. Nada et al., Phys. Chem. Minerals 17, 353-362 (1990) (2) Nada Catlow Dovesi Saunders Proc. R. Soc. London. A 436 499-509 1992 1 S 1.612E+04 1.959E-03 0.000E+00 2.426E+03 1.493E-02 0.000E+00 5.539E+02 7.285E-02 0.000E+00 1.563E+02 2.461E-01 0.000E+00 5.007E+01 4.859E-01 0.000E+00 1.702E+01 3.250E-01 0.000E+00 2- 5 SP 2.927E+02-2.781E-03 4.438E-03 6.987E+01-3.571E-02 3.267E-02 2.234E+01-1.150E-01 1.347E-01 8.150E+00 9.356E-02 3.287E-01 3.135E+00 6.030E-01 4.496E-01 1.225E+00 4.190E-01 2.614E-01 6- 9 SP 1.079E+00-3.761E-01 6.710E-02 3.024E-01 1.252E+00 9.569E-01 10- 13 SP 1.233E-01 1.000E+00 1.000E+00 Title: Si "65-111G*" Author: P. D'Arco Comments: modified version of Pople 6-21G Use: MgSiO3 - hexacoordinated Si Refs: P. D'Arco et al., Phys. Chem. Minerals, 20, 407 (1993) 1 S 1.612E+04 1.959E-03 0.000E+00 2.426E+03 1.493E-02 0.000E+00 5.539E+02 7.285E-02 0.000E+00 1.563E+02 2.461E-01 0.000E+00 5.007E+01 4.859E-01 0.000E+00 1.702E+01 3.250E-01 0.000E+00 2-5 SP 2.927E+02-2.781E-03 4.438E-03 6.987E+01-3.571E-02 3.267E-02 2.234E+01-1.150E-01 1.347E-01 8.150E+00 9.356E-02 3.287E-01 3.135E+00 6.030E-01 4.496E-01 6-9 SP 1.220E+00 1.000E+00 1.000E+00 10-13 SP 0.550E+00 1.000E+00 1.000E+00 14-17 SP 0.270E+00 1.000E+00 1.000E+00 18-22 D 0.500E+00 1.000E+00 1.000E+00