| | | DFTD3 V3.1 Rev 0 | | S.Grimme, University Bonn | | June 2014 | | see standalone version | | dftd3 -h for options | |_________________________________| Please cite DFT-D3 work done with this code as: S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys, 132 (2010), 154104. If used with BJ-damping cite also S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465 For DFT-D2 the reference is S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 C6 coefficients used: 2 C6 for element 1Z= 1 CN= 0.912 C6(AA)= 3.03Z= 1 CN= 0.000 C6(AA)= 7.59 3 C6 for element 8Z= 8 CN= 0.000 C6(AA)= 15.51Z= 8 CN= 0.993 C6(AA)= 12.82Z= 8 CN= 1.989 C6(AA)= 10.37# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] 1 -0.27766 0.00012 0.00051 ^@^@ 0.000 0.000************ 0.0 0.0 2 3.69128 -0.00873 0.01775 o 1.241 1.985 10.4 210.2 5195.4 3 5.03685 0.06287 1.26045 h 1.091 0.993 3.1 37.4 553.8 4 4.41182 0.04607 -1.66684 h 1.091 0.993 3.1 37.4 553.8molecular C6(AA) [au] = ************ 1 2 8 96 --- ERROR in DFT-D dispersion routines --- program stopped due to: radius missing
^@^@^@ | DFT-D4 | | ========== | | E. Caldeweyher, S. Grimme | | University of Bonn, MCTC | | 02/2018, Version 1.0 | '------------------------------' '------------------------------' This code comes without any warranty This code comes without any warranty Found param_gfn2.xtb file !======================================================================== G F N parametrization, version 3 Geometries Frequencies Non-covalent interactions /bigdata/chemistry/opt/TURBOMOLE/parameter/param_gfn2.xtb======================================================================== method parameters:------------------------------------------------------------------------k(s) : 1.8500k(p) : 2.2300k(d) : 2.2300k(f) : 2.0000kEN (H0ij) : -2.0000D3 a1 : 0.5200D3 a2 : 5.0000D3 s8 : 2.7000D3atm : 5.0000alphaj : 2.0000AESdamp : 4.0000AESrad : 3.0000expscalexp : 5.0000------------------------------------------------------------------------------------------------------------------------------------------------ xTB basis------------------------------------------------------------------------#ERROR! f-functions not implemented