Commit: 2297b2dc0087ad5e8bae25b03c559717946ccc2f - MolDS (git)

Commit MetaInfo

• Revision: 2297b2dc0087ad5e8bae25b03c559717946ccc2f (tree)
• Time: 2011-10-28 00:48:56
• Author: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Documentations are maintained.

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@264 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: doc/README.txt
• modified: doc/refferences.txt

Incremental Difference

--- a/doc/README.txt
+++ b/doc/README.txt
@@ -1,4 +1,4 @@
-
+==============================================================================
 Compile: 
    for 32 bit
    $icc MolDS.cpp -lmkl_intel -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -O3
@@ -8,12 +8,14 @@ Compile:
    $icc MolDS.cpp -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread
    $icc MolDS.cpp -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -O3 -openmp -openmp-report2
 
-
+==============================================================================
 Carring Out:
    $./a.out < input.in
 
+==============================================================================
 Capabilities:
 
+   Electronic calculations:
             | HF  | CIS | MD(gs) | MD(es) |
    ---------|-----|-----|--------|--------|
    CNDO2    | OK  | --  | --     | --     |
@@ -22,11 +24,24 @@ Capabilities:
    ---------|-----|-----|--------|--------|
    ZINDO/S  | OK  | OK  | OK     | --     |
    ---------|-----|-----|--------|--------|
-   MNDO     | Sch | Sch | Sch    | Sch    |
+   MNDO     | OK  | Sch | OK     | Sch    |
+   ---------|-----|-----|--------|--------|
+   AM1      | OK  | Sch | OK     | Sch    |
+   ---------|-----|-----|--------|--------|
+   PM3      | OK  | Sch | OK     | Sch    |
 
       "OK", "Sch", and "--" mean available, shceduled, and non-scheduled methods, respectively.
       MD(gs) and MD(es) mean Molecular Dynamics on ground and excited states, respectively. 
 
+   Elements:
+   CNDO2    | H, Li, C, N, O, and S
+   INDO     | H, Li, C, N, O, and S 
+   ZINDO/S  | H, C, N, O, and S
+   MNDO     | H, C, N, O, and S 
+   AM1      | H, C, N, O, and S 
+   PM3      | H, C, N, O, and S 
+
+==============================================================================
 How to Write Input-files:
 
    Comment Out:
@@ -34,7 +49,8 @@ How to Write Input-files:
 
 
    SCF:
-      Write "cndo/2", "indo", or "zindo/s" in theory-directive.
+      Write "cndo/2", "indo", "zindo/s", "mndo", "am1", or "pm3" in theory-directive.
+      AM1 only supports (can calculate) Heats of formation.
 
       E.g. 
          THEORY
@@ -63,7 +79,7 @@ How to Write Input-files:
             diis_start_error 0.01
             diis_end_error 0.00000001
          SCF_END
-
+      
 
    CIS:
       Write CIS-directive.
@@ -137,6 +153,12 @@ How to Write Input-files:
        "dt" should be set in femto-second.
        Default value of "dt" is 0.1[fs].
 
+      E.g.
+         MD
+            total_steps 50
+            electronic_state 0
+            dt 0.05
+         MD_END
 
    Principal Axes (Diagonalizing the inertia tensor):
       Write "principal_axes" in theory-directive.

--- a/doc/refferences.txt
+++ b/doc/refferences.txt
@@ -16,11 +16,17 @@
 [BZ_1979] A. D. Bacon and M. C. Zerner, Theort. Chim. Acta (Berl.) 53, 21 (1979)
 [P_1980] P. Pulay, Chem. Phys. Lett. 73, 393 (1980)
 [HKLWNZ_1982] Z. S. Herman, R. F. Kirachner, G. H. Loew, U. T. M.-WesterHoff, A. Nazzal, and M. C. Zerner, Inorg. Chem., 21, 46 (1982)
+[DZHS_1985] M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985)
 [DR_1986] M. J. S. Dewar and C. H. Reynolds, J. Comp. Chem. 7, 140 (1986)
 [AEZ_1986] W. P. Anderson, W. D. Edwards, and M. C. Zerner, Inorg. Chem. 25, 2728 (1986)
 [BFB_1997] M. A. Blanco, M. Fl{\'o}rez, and M. Bermejo, J. Mol. Struct. 419, 19 (1997)
-[I_1998] IWANAMI-SHOTEN "IWANAMI RIKAGAKUJITEN", ISBN4-00-080090-6 (1988)
+[S_1989] J. J. P. Stewart, J. Comp. Chem. 10, 209 (1989)
+[S_1989-2] J. J. P. Stewart, J. Comp. Chem. 10, 221 (1989)
+[DY_1990] M. J. S. Dewar and Y.-C. Yuan, Inorg. Chem. 29, 3881 (1990)
+[S_1991] J. J. P. Stewart, J. Comp. Chem. 12, 320 (1991)
 [MOPAC_1990] J. J. P. Stewart, J. Computer-Aided Molecular Design 4, 1 (1990)
-
+[I_1998] IWANAMI-SHOTEN "IWANAMI RIKAGAKUJITEN", ISBN4-00-080090-6 (1988)
+[S_2004] J. J. P. Stewart, J. Mol. Model. 10, 155 (2004)
+[S_2007] J. J. P. Stewart, J. Mol. Model. 13, 1173 (2007)