| 修订版 | 4b4621ee536b359ec9f2f339f5f02600e33698fb (tree) |
|---|---|
| 时间 | 2011-11-28 05:13:55 |
| 作者 | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
documents are updated.
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/MolDS/trunk@320 1136aad2-a195-0410-b898-f5ea1d11b9d8
doc/README.txt (diff) doc/refferences.txt (diff)| @@ -35,11 +35,11 @@ Capabilities: | ||
| 35 | 35 | ---------|-----|-----|--------|--------| |
| 36 | 36 | ZINDO/S | OK | OK | OK | -- | |
| 37 | 37 | ---------|-----|-----|--------|--------| |
| 38 | - MNDO | OK | Sch | OK | Sch | | |
| 38 | + MNDO | OK | OK | OK | OK | | |
| 39 | 39 | ---------|-----|-----|--------|--------| |
| 40 | - AM1 | OK | Sch | OK | Sch | | |
| 40 | + AM1 | OK | OK | OK | OK | | |
| 41 | 41 | ---------|-----|-----|--------|--------| |
| 42 | - PM3 | OK | Sch | OK | Sch | | |
| 42 | + PM3 | OK | OK | OK | OK | | |
| 43 | 43 | |
| 44 | 44 | "OK", "Sch", and "--" mean available, shceduled, and non-scheduled methods, respectively. |
| 45 | 45 | MD(gs) and MD(es) mean Molecular Dynamics on ground and excited states, respectively. |
| @@ -90,7 +90,29 @@ How to Write Input-files: | ||
| 90 | 90 | diis_start_error 0.01 |
| 91 | 91 | diis_end_error 0.00000001 |
| 92 | 92 | SCF_END |
| 93 | - | |
| 93 | + | |
| 94 | + MO Plot: | |
| 95 | + writ MO plot directive | |
| 96 | + | |
| 97 | + E.g. | |
| 98 | + MOPlot | |
| 99 | + (options) | |
| 100 | + MOPlot_END | |
| 101 | + | |
| 102 | + -options | |
| 103 | + "mo", "grid_number", "frame_length", and "file_prefix" are prepared. | |
| 104 | + | |
| 105 | + "mo" is index of the molcular orbital. mo=0 means the lowest energy MO. | |
| 106 | + Default value of "mo" is not set. | |
| 107 | + | |
| 108 | + "grid_number" is the grid number of the frame in xyz-coordinates. | |
| 109 | + Default values are 25, 25, and 25 for x, y, and z coordinates, respectively. | |
| 110 | + | |
| 111 | + "frame_length" is the length of the frame of each coordinate. | |
| 112 | + Default values are 10, 10, and 10[angst.] for x, y, and z coordinates. | |
| 113 | + | |
| 114 | + "file_prefix" is a prefix of the file name to which the MO is written. | |
| 115 | + Default values is "MO_". | |
| 94 | 116 | |
| 95 | 117 | CIS: |
| 96 | 118 | Write CIS-directive. |
| @@ -19,7 +19,6 @@ | ||
| 19 | 19 | [DZHS_1985] M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985) |
| 20 | 20 | [DR_1986] M. J. S. Dewar and C. H. Reynolds, J. Comp. Chem. 7, 140 (1986) |
| 21 | 21 | [AEZ_1986] W. P. Anderson, W. D. Edwards, and M. C. Zerner, Inorg. Chem. 25, 2728 (1986) |
| 22 | -[BFB_1997] M. A. Blanco, M. Fl{\'o}rez, and M. Bermejo, J. Mol. Struct. 419, 19 (1997) | |
| 23 | 22 | [S_1989] J. J. P. Stewart, J. Comp. Chem. 10, 209 (1989) |
| 24 | 23 | [S_1989-2] J. J. P. Stewart, J. Comp. Chem. 10, 221 (1989) |
| 25 | 24 | [DY_1990] M. J. S. Dewar and Y.-C. Yuan, Inorg. Chem. 29, 3881 (1990) |
| @@ -27,6 +26,7 @@ | ||
| 27 | 26 | [MOPAC_1990] J. J. P. Stewart, J. Computer-Aided Molecular Design 4, 1 (1990) |
| 28 | 27 | [PT_1996] S. Patchkovskii and W. Thiel, Theor. Chim. Acta 93, 87 (1996) |
| 29 | 28 | [PT_1997] S. Patchkovskii and W. Thiel, Theor. Chim. Acta 98, 1 (1997) |
| 29 | +[BFB_1997] M. A. Blanco, M. Fl{\'o}rez, and M. Bermejo, J. Mol. Struct. 419, 19 (1997) | |
| 30 | 30 | [I_1998] IWANAMI-SHOTEN "IWANAMI RIKAGAKUJITEN", ISBN4-00-080090-6 (1988) |
| 31 | 31 | [S_2004] J. J. P. Stewart, J. Mol. Model. 10, 155 (2004) |
| 32 | 32 | [S_2007] J. J. P. Stewart, J. Mol. Model. 13, 1173 (2007) |
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