diff --git a/TMS/orca.inp b/TMS/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/TMS/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/TMS/orca.xyz b/TMS/orca.xyz new file mode 100644 index 0000000..fa2989a --- /dev/null +++ b/TMS/orca.xyz @@ -0,0 +1,19 @@ +17 +Coordinates from ORCA-job orca E -448.596882601830 + Si 0.00000000687672 -0.00000000400465 -0.00000001520414 + C 1.09444558691234 1.09444559882385 1.09444562027516 + H 1.74907808886297 1.74907810920521 0.48220657114305 + H 1.74907806587869 0.48220652449246 1.74907812881175 + H 0.48220649334731 1.74907808393880 1.74907811133019 + C -1.09444558912848 -1.09444559570982 1.09444561717547 + H -1.74907808562574 -0.48220651258168 1.74907810448338 + H -1.74907807843378 -1.74907810723762 0.48220655429348 + H -0.48220651191463 -1.74907807998596 1.74907812258056 + C 1.09444560961669 -1.09444562224516 -1.09444562623780 + H 0.48220653098404 -1.74907813158252 -1.74907810523534 + H 1.74907808410934 -0.48220655020552 -1.74907814500605 + H 1.74907812420289 -1.74907810740527 -0.48220656061335 + C -1.09444560337117 1.09444561488623 -1.09444561597028 + H -1.74907811453749 0.48220655325400 -1.74907810906582 + H -1.74907807980310 1.74907812280486 -0.48220653363142 + H -0.48220652797661 1.74907810355280 -1.74907811912885 diff --git a/TMS/orca_nmr.inp b/TMS/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/TMS/orca_nmr.inp @@ -0,0 +1,5 @@ +!TPSS pcSseg-3 autoaux tightscf NMR + +%PAL NPROCS 10 END + +*xyzfile 0 1 orca_opt.xyz diff --git a/TMS/orca_opt.xyz b/TMS/orca_opt.xyz new file mode 100644 index 0000000..bbf868b --- /dev/null +++ b/TMS/orca_opt.xyz @@ -0,0 +1,19 @@ +17 + + Si 0.000000 -0.000000 -0.000000 + C 1.094446 1.094446 1.094446 + H 1.749078 1.749078 0.482207 + H 1.749078 0.482207 1.749078 + H 0.482206 1.749078 1.749078 + C -1.094446 -1.094446 1.094446 + H -1.749078 -0.482207 1.749078 + H -1.749078 -1.749078 0.482207 + H -0.482207 -1.749078 1.749078 + C 1.094446 -1.094446 -1.094446 + H 0.482207 -1.749078 -1.749078 + H 1.749078 -0.482207 -1.749078 + H 1.749078 -1.749078 -0.482207 + C -1.094446 1.094446 -1.094446 + H -1.749078 0.482207 -1.749078 + H -1.749078 1.749078 -0.482207 + H -0.482207 1.749078 -1.749078 diff --git a/TMS/orca_trj.xyz b/TMS/orca_trj.xyz new file mode 100644 index 0000000..b3ba44f --- /dev/null +++ b/TMS/orca_trj.xyz @@ -0,0 +1,95 @@ +17 +Coordinates from ORCA-job orca E -448.595341262540 + Si 0.000000 0.000000 0.000000 + C 1.089797 1.089797 1.089797 + H 1.736724 1.736724 0.486804 + H 1.736724 0.486804 1.736724 + H 0.486804 1.736724 1.736724 + C -1.089797 -1.089797 1.089797 + H -1.736724 -0.486804 1.736724 + H -1.736724 -1.736724 0.486804 + H -0.486804 -1.736724 1.736724 + C 1.089797 -1.089797 -1.089797 + H 0.486804 -1.736724 -1.736724 + H 1.736724 -0.486804 -1.736724 + H 1.736724 -1.736724 -0.486804 + C -1.089797 1.089797 -1.089797 + H -1.736724 0.486804 -1.736724 + H -1.736724 1.736724 -0.486804 + H -0.486804 1.736724 -1.736724 +17 +Coordinates from ORCA-job orca E -448.596853103982 + Si 0.000000 -0.000000 0.000000 + C 1.091819 1.091819 1.091819 + H 1.746332 1.746332 0.480377 + H 1.746332 0.480377 1.746332 + H 0.480377 1.746332 1.746332 + C -1.091819 -1.091819 1.091819 + H -1.746332 -0.480377 1.746332 + H -1.746332 -1.746332 0.480377 + H -0.480377 -1.746332 1.746332 + C 1.091819 -1.091819 -1.091819 + H 0.480377 -1.746332 -1.746332 + H 1.746332 -0.480377 -1.746332 + H 1.746332 -1.746332 -0.480377 + C -1.091819 1.091819 -1.091819 + H -1.746332 0.480377 -1.746332 + H -1.746332 1.746332 -0.480377 + H -0.480377 1.746332 -1.746332 +17 +Coordinates from ORCA-job orca E -448.596874200582 + Si 0.000000 -0.000000 -0.000000 + C 1.093002 1.093002 1.093002 + H 1.747862 1.747862 0.481115 + H 1.747862 0.481115 1.747862 + H 0.481115 1.747862 1.747862 + C -1.093002 -1.093002 1.093002 + H -1.747862 -0.481115 1.747862 + H -1.747862 -1.747862 0.481115 + H -0.481115 -1.747862 1.747862 + C 1.093002 -1.093002 -1.093002 + H 0.481115 -1.747862 -1.747862 + H 1.747862 -0.481115 -1.747862 + H 1.747862 -1.747862 -0.481115 + C -1.093002 1.093002 -1.093002 + H -1.747862 0.481115 -1.747862 + H -1.747862 1.747862 -0.481115 + H -0.481115 1.747862 -1.747862 +17 +Coordinates from ORCA-job orca E -448.596882041137 + Si 0.000000 -0.000000 -0.000000 + C 1.094239 1.094239 1.094239 + H 1.749037 1.749037 0.482109 + H 1.749037 0.482109 1.749037 + H 0.482109 1.749037 1.749037 + C -1.094239 -1.094239 1.094239 + H -1.749037 -0.482109 1.749037 + H -1.749037 -1.749037 0.482109 + H -0.482109 -1.749037 1.749037 + C 1.094239 -1.094239 -1.094239 + H 0.482109 -1.749037 -1.749037 + H 1.749037 -0.482109 -1.749037 + H 1.749037 -1.749037 -0.482109 + C -1.094239 1.094239 -1.094239 + H -1.749037 0.482109 -1.749037 + H -1.749037 1.749037 -0.482109 + H -0.482109 1.749037 -1.749037 +17 +Coordinates from ORCA-job orca E -448.596882601830 + Si 0.000000 -0.000000 -0.000000 + C 1.094446 1.094446 1.094446 + H 1.749078 1.749078 0.482207 + H 1.749078 0.482207 1.749078 + H 0.482206 1.749078 1.749078 + C -1.094446 -1.094446 1.094446 + H -1.749078 -0.482207 1.749078 + H -1.749078 -1.749078 0.482207 + H -0.482207 -1.749078 1.749078 + C 1.094446 -1.094446 -1.094446 + H 0.482207 -1.749078 -1.749078 + H 1.749078 -0.482207 -1.749078 + H 1.749078 -1.749078 -0.482207 + C -1.094446 1.094446 -1.094446 + H -1.749078 0.482207 -1.749078 + H -1.749078 1.749078 -0.482207 + H -0.482207 1.749078 -1.749078