TUNGSTEN BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Tungsten Comments: Free effective core pseudopotential basis set optimized in cubic WO3, using an 8-51G basis set for the oxygen atom Ref: F.Cora',A. Patel, N. M. Harrison, R. Dovesi, C. R. A. Catlow, "An ab initio Hartree-Fock study of the cubic and tetragonal phases of bulk tungsten trioxide" J. Am. Chem. Soc. , 1996, 118 , 12174 274 4 INPUT 6. 6 6 5 6 0 329.3529656 -0.1457448 -2 113.6102932 -43.8187612 -1 39.9308141 -229.4536668 0 11.0046548 -101.4253295 0 3.3099176 -24.2972893 0 1.0597874 -3.8771269 0 120.7193610 2.7625960 -2 40.4863153 90.9432757 -1 12.2414413 212.5686798 0 3.3536130 54.6162565 0 0.7254557 20.7664520 0 0.5842076 -7.5448433 0 97.7263572 1.8994679 -2 32.0030370 53.3500287 -1 10.3044815 131.0179317 0 2.8403761 30.9930029 0 0.5753263 8.8195349 0 80.9725549 2.9410060 -2 29.8854425 52.8348829 -1 10.7716934 132.5222840 0 2.7612542 50.2360265 0 2.0639584 -14.2411625 0 0.3408971 -0.2994311 0 0 1 1 0.0 1.0 0.6 1.0 1.0 0 1 1 0.0 1.0 0.2 1.0 1.0 0 3 3 0.0 1.0 1.223 0.097 0.963 0.241 0.377 0.53 0 3 1 0.0 1.0 0.26 1.0