|
|
|
Just Got Here
|
| 10:39:03 PM PDT - Mon, Aug 29th 2016 | ||
Hola a todos  Hi all, is my first post, they could help with the following. First of all, I apologize for my bad English, helped me with a translator.  They could explain how to use semiempirical methods in NWChem? Currently I am working with organic molecules, and want to use these methods to calculate UV-Vis. But I want to use the best semiempirical methods. How could I write my input file to calculate for example, this molecule of chalcone: 30 C -6.47890 9.19635 -0.91987 C -7.56567 9.35930 -1.78507 C -5.19982 8.93517 -1.43065 C -7.38671 9.27195 -3.16732 C -5.03361 8.88165 -2.81671 C -6.11665 9.03677 -3.69299 H -6.63333 9.27107 0.15620 H -8.55536 9.55799 -1.37738 H -8.23777 9.40162 -3.83331 H -5.97730 8.99028 -4.77129 C -4.10904 8.74269 -0.45031 C -3.27901 7.51651 -0.58293 O -3.98238 9.53613 0.47405 C -2.17251 7.38583 0.16359 H -3.60071 6.74305 -1.27008 C -1.29216 6.21171 0.11182 H -1.88787 8.16462 0.86975 C -0.97861 5.56348 -1.09059 C -0.70056 5.75799 1.29773 C -0.11493 4.46496 -1.10029 C 0.45260 4.01160 0.08865 C 0.16289 4.65974 1.28729 H -1.38715 5.91296 -2.03605 H 0.12100 3.96991 -2.03882 H 1.12700 3.15934 0.07970 H 0.61129 4.31396 2.21502 H -0.91221 6.25301 2.24319 N -3.72185 8.71145 -3.39830 O -2.88362 9.59150 -3.17594 O -3.54279 7.69198 -4.07715 _____________________________________ Currently my input files for DFT calculation are as follows: echo start H2 memory 12000 mb heap 4000 mb stack 4000 mb title "Title" charge 0 geometry units angstroms print load format xyz H2.xyz end basis * library 6-31G*end dft xc b3lypend driver maxiter 200end task dft optimize title "Frequency" task dft freq _______________________________________ I appreciate your fast response. Have a great start of the week. Daniel |
||