Commit: 74100056523cd3574e8ca54cd6f3786c1afd7c0d - MolDS (git)

Commit MetaInfo

• Révision: 74100056523cd3574e8ca54cd6f3786c1afd7c0d (tree)
• l'heure: 2011-07-02 14:50:13
• Auteur: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Message de Log

howto write inputs for CIS is added.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@98 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: doc/README.txt

Modification

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -20,8 +20,9 @@ How to Write Input-files:
 
    SCF:
       Write "cndo/2", "indo", or "zindo/s" in theory-directive.
+      For "zindo/s", CIS are also carried out (see also CIS).
 
-   E.g. 
+      E.g. 
          THEORY
             indo 
          THEORY_END
@@ -49,6 +50,32 @@ How to Write Input-files:
             diis_end_error 0.00000001
          SCF_END
 
+
+   CIS:
+      Write "zindo/s" in theory-directive.
+
+      E.g. 
+         THEORY
+            zindo/s
+         THEORY_END
+   
+      -options
+       "davidson", "activeOcc", "activeVir", and "nstates" are prepared as options.
+
+       Default value of "davidson" is "yes".(One can select "yes" or "no" for option "davidson".)
+       Default value of "activeOcc" is 10.
+       Default value of "activeVir" is 10.
+       Default value of "nstates" is 5.
+
+       E.g.
+         CIS
+            davidson no
+            activeOcc 2
+            activeVir 2
+            nstates 1000
+         CIS_END
+
+
    Principal Axes (Diagonalizing the inertia tensor):
       Write "principal_axes" in theory-directive.