Dalton: Difference between revisions

Dalton (view source)

294 bytes added , 6 years ago

cc_staff

415

edits

@@ Line 47: / Line 47: @@
 </tab>
-<tab name="List of Tasks">
+<tab name="INPUT">
 {{File
-   |name=list_glost_tasks.txt
+   |name=dft_rspexci_nosym.dal
    |lang="txt"
    |contents=
-nargument=20 && sleep 360 && echo ${nargument}.`hostname` > log_${nargument}.txt
+**DALTON INPUT
+.RUN RESPONSE
+**INTEGRALS
+.PROPRINT
+**WAVE FUNCTIONS
+.DFT
+ B3LYP
+**RESPONSE
+*LINEAR
+.SINGLE RESIDUE
+.ROOTS
+**END OF DALTON INPUT
+}}
+</tab>
+<tab name="MOLECULE">
+{{File
+  |name=H2O_cc-pVDZ_nosym.mol
+  |lang="txt"
+  |contents=
+BASIS
+cc-pVDZ
+H2O
+    0
+.    1
+O     0.0  0.0000000000 0.0
+.    2
+H1    1.430    0.0  1.1
+H2   -1.430    0.0  1.1
 }}
 </tab>