diff --git a/Butadien/p_{0,0}/orca.inp b/Butadien/p_{0,0}/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Butadien/p_{0,0}/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Butadien/p_{0,0}/orca.xyz b/Butadien/p_{0,0}/orca.xyz new file mode 100644 index 0000000..232917b --- /dev/null +++ b/Butadien/p_{0,0}/orca.xyz @@ -0,0 +1,8 @@ +6 +Coordinates from ORCA-job orca E -78.413559582731 + C 0.66954559939326 -0.02584456093949 -0.01486828317574 + C -0.66982763916736 0.02528652564613 0.01488077240549 + H 1.21345785346050 -0.98480845012161 -0.01744493993549 + H 1.28439400346211 0.88892118827406 -0.03808601497116 + H -1.21196187232102 0.98530264892985 0.01740644911086 + H -1.28560794482750 -0.88885835178894 0.03811301656604 diff --git a/Butadien/p_{0,0}/orca_nmr.inp b/Butadien/p_{0,0}/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Butadien/p_{0,0}/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/Butadien/p_{0,0}/orca_opt.xyz b/Butadien/p_{0,0}/orca_opt.xyz new file mode 100644 index 0000000..7baa593 --- /dev/null +++ b/Butadien/p_{0,0}/orca_opt.xyz @@ -0,0 +1,8 @@ +6 + + C 0.669546 -0.025845 -0.014868 + C -0.669828 0.025287 0.014881 + H 1.213458 -0.984808 -0.017445 + H 1.284394 0.888921 -0.038086 + H -1.211962 0.985303 0.017406 + H -1.285608 -0.888858 0.038113 diff --git a/Butadien/p_{0,0}/orca_trj.xyz b/Butadien/p_{0,0}/orca_trj.xyz new file mode 100644 index 0000000..982c5e9 --- /dev/null +++ b/Butadien/p_{0,0}/orca_trj.xyz @@ -0,0 +1,48 @@ +6 +Coordinates from ORCA-job orca E -78.412010829727 + C 0.662086 -0.047244 -0.014495 + C -0.667632 0.037700 0.014720 + H 1.207765 -0.974386 -0.017417 + H 1.231467 0.878155 -0.036778 + H -1.177933 1.003796 0.016446 + H -1.255753 -0.898022 0.037525 +6 +Coordinates from ORCA-job orca E -78.413223200530 + C 0.665639 -0.040083 -0.014641 + C -0.673464 0.032503 0.014894 + H 1.219432 -0.990828 -0.017517 + H 1.255722 0.892108 -0.037468 + H -1.196393 1.000848 0.016895 + H -1.270935 -0.894549 0.037838 +6 +Coordinates from ORCA-job orca E -78.413463012868 + C 0.668072 -0.033194 -0.014759 + C -0.673392 0.028357 0.014930 + H 1.219193 -0.990196 -0.017520 + H 1.271070 0.892752 -0.037824 + H -1.204853 0.994028 0.017157 + H -1.280089 -0.891747 0.038017 +6 +Coordinates from ORCA-job orca E -78.413552648987 + C 0.669527 -0.026851 -0.014855 + C -0.671248 0.025123 0.014913 + H 1.215702 -0.986421 -0.017480 + H 1.282741 0.890508 -0.038065 + H -1.210590 0.986986 0.017358 + H -1.286133 -0.889346 0.038130 +6 +Coordinates from ORCA-job orca E -78.413558914494 + C 0.669563 -0.025862 -0.014868 + C -0.670180 0.024969 0.014891 + H 1.214011 -0.985017 -0.017456 + H 1.284243 0.889307 -0.038087 + H -1.211488 0.985553 0.017393 + H -1.286149 -0.888952 0.038126 +6 +Coordinates from ORCA-job orca E -78.413559582731 + C 0.669546 -0.025845 -0.014868 + C -0.669828 0.025287 0.014881 + H 1.213458 -0.984808 -0.017445 + H 1.284394 0.888921 -0.038086 + H -1.211962 0.985303 0.017406 + H -1.285608 -0.888858 0.038113