reset

src/nwchem.nw

@@ -1,39 +1,28 @@
-echo
+#
+# $Id$
+#
+
+title "Water geometry optimization in cc-pvdz basis set"
 
 start h2o
 
-memory global 4000 mb heap 100 mb stack 4000 mb
-
-geometry autosym noprint
+geometry autosym
   O    0.0    0.0    -0.02
   H   -0.74   0.0    -0.76
   H    0.74   0.0    -0.76
 end
 
-basis noprint
-  * library cc-pvdz
+basis
+  H library cc-pvdz
+  O library cc-pvdz
 end
 
-scf
-  thresh 1e-10
-  print none
+driver
+  clear
 end
 
-tce
-  ccsd
-  thresh 1e-12
-  io ga
-  2eorb
-  tilesize 40
-  attilesize 40
-  2emet 13
-end
+scf; print low; end
 
-set tce:nts F
-set tce:ccsd_t2_8_alg 8
+task scf optimize
 
-task tce energy
 
-set tce:nts T
-
-task tce energy