Karol's runs

README.md

@@ -54,6 +54,99 @@ Baoilleach's results
 </tr>
 </table>
 
+Karol Langner's results
+----------------------
+
+**Machine:** Intel Xeon X5650 @2.67 GHz
+
+**Fancy compiler or maths libraries used when compiling:** Intel libraries in some cases
+
+### HF
+<table>
+<tr>
+<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
+<th>Total E</th><th>HOMO</th><th>LUMO</th>
+</tr>
+<tr>
+<td>Dalton 2011.0</td><td>31</td>
+<td>25</td><td>1.24</td>
+<td>-644.675706219317</td>
+<td>-0.35364617</td>
+<td>0.07433145</td>
+</tr>
+<tr>
+<td>GAMESS-US 1 May 2013 (R1)</td><td>6.8</td>
+<td>30</td><td>0.23</td>
+<td>-644.6757056212</td>
+<td>-0.3536</td>
+<td>0.0744</td>
+</tr>
+<tr>
+<td>Molpro 2012.1</td><td>10</td>
+<td>11</td><td>0.87</td>
+<td>-644.675705246874</td>
+<td>-0.2605703</td>
+<td>-0.074348</td>
+</tr>
+<tr>
+<td>NWChem 6.3 (2013-05-28)</td><td>14</td>
+<td>19</td><td>0.73</td>
+<td>-644.67570661</td>
+<td>-0.3536105</td>
+<td>0.07435040</td>
+</tr>
+<tr>
+<td>Orca 2.9.1</td><td>19</td>
+<td>6</td><td>3.17</td>
+<td>-644.67570604</td>
+<td>-0.353622</td>
+<td>0.074344</td>
+</tr>
+</table>
+
+### B3LYP
+<table>
+<tr>
+<th>QM Package</th><th>Time (min)</th><th>Steps</th><th>per step</th>
+<th>Total E</th><th>HOMO</th><th>LUMO</th>
+</tr>
+<tr>
+<td>Dalton 2011.0</td><td>95</td>
+<td>23</td><td>3.65</td>
+<td>-648.1465177870</td>
+<td>-0.25713095</td>
+<td>-0.06101129</td>
+</tr>
+<tr>
+<td>GAMESS-US 1 May 2013 (R1)</td><td>93</td>
+<td>41</td><td>2.27</td>
+<td>-648.1465175955</td>
+<td>-0.2567</td>
+<td>-0.0607</td>
+</tr>
+<tr>
+<td>Molpro 2012.1</td><td>45</td>
+<td>23</td><td>1.93</td>
+<td>-648.495787701911</td>
+<td>-0.260808</td>
+<td>-0.064559</td>
+</tr>
+<tr>
+<td>NWChem 6.3 (2013-05-28)</td><td>42</td>
+<td>26</td><td>1.6</td>
+<td>-648.49569417</td>
+<td>-0.2605703</td>
+<td>-0.061160</td>
+</tr>
+<tr>
+<td>Orca 2.9.1</td><td>26</td>
+<td>8</td><td>3.25</td>
+<td>-648.49562135</td>
+<td>-0.260530</td>
+<td>-0.064412</td>
+</tr>
+</table>
+
 MY NAME HERE's results
 ----------------------
 

kml-dalton-2011.0/b3lyp/aspirin.dal

@@ -0,0 +1,7 @@
+**DALTON INPUT
+.RUN WAVE FUNCTIONS
+.OPTIMIZE
+**WAVE FUNCTIONS
+.DFT
+ B3LYP
+**END OF DALTON INPUT

kml-dalton-2011.0/b3lyp/aspirin.mol

@@ -0,0 +1,31 @@
+BASIS
+6-31G
+ Title
+ Generated by the Dalton Input File Plugin for Avogadro
+Atomtypes=5 Angstrom
+Charge=6.0 Atoms=7
+C          2.05639       -0.16543        0.39727
+C          0.68890        2.02854       -0.64816
+C          2.74071        1.02327        0.12533
+C          2.05734        2.11782       -0.40016
+C         -3.59396        1.03209        0.04589
+C          0.67738       -0.27507        0.15097
+C          0.00274        0.84234       -0.35887
+Charge=8.0 Atoms=3
+O          0.63293       -2.54526        0.93360
+O         -1.76452        1.43252        1.56571
+O         -1.24894       -1.68411        0.12975
+Charge=6.0 Atoms=2
+C          0.05278       -1.58881        0.44958
+C         -2.15199        1.12841        0.44513
+Charge=8.0 Atoms=1
+O         -1.36167        0.82832       -0.65825
+Charge=1.0 Atoms=8
+H         -1.47652       -2.60111        0.39232
+H          2.60948       -1.01173        0.80284
+H          0.15708        2.88266       -1.05823
+H          3.80777        1.09126        0.32364
+H          2.59044        3.04081       -0.61405
+H         -3.81640        0.02049       -0.30287
+H         -4.22480        1.24591        0.91440
+H         -3.81296        1.76576       -0.73332