Znn3bq.jpeg
²é¿´: 1619  |  »Ø¸´: 3

yjcmwgk

½û³æ (ÎÄ̳¾«Ó¢)

Ãܶȷºº¯¡¤Ð¡×ä

ÓÅÐã°æÖ÷

[½»Á÷] ¡¾»ð´ó¡¿GaussianµÄCubegenÃüÁîÖÐLaplacianÑ¡ÏîÊÇbug¡£Ô­ÒòÕÒµ½ÁË ÒÑÓÐ3È˲ÎÓë

Ô­ÒòºÜ¼òµ¥£¬ÒòΪ¸ß˹µÄ¿ª·¢Õ߸ù±¾¾ÍûдÕâ¸ö¹¦ÄܵĴúÂ룬´ó¼Ò²»Òª¼ÌÐø±»ËµÃ÷ÊéÆÛÆ­ÁË£¡
ÏÂΪԴÎļþcubegen.fÖеijÌÐò×¢ÊͲ¿·Ö£º
ÒýÓûØÌû:
C1CubeGen
C
C     Stand-alone cube generator.  Command line arguments:
C
C     cubegen memory what fchkfile cubefile npts format
C
C     memory   -- dummy, no longer used.  Use GAUSS_MEMDEF to set memory
C                 usage.
C     what     -- "density=type", "spin=type", "alpha=type", "beta=type",
C                 or "potential=type", or "mo=N" for what to evaluate.
C                 "fdensity", "falpha", or "fbeta" for full instead of
C                 frozen-core densities.  AMO or BMO can be used to request
C                 specifically alpha or beta orbitals.
C                 "CurrentDensity=I" for the magnitude of magnetically
C                 induced (giao) current density, where "I" is the applied
C                 magnetic field direction (X,Y,Z).
C                 "ShieldingDensity=IJN" where "I" is the direction of the
C                 applied magnetic field, "J" is the direction of the induced
C                 field (X,Y,Z), and N is the number of the nucleus for
C                 which the shielding density (giao) is to be calculated.
C     fchkfile -- name of formatted checkpoint file.  Default is
C                 test.fchk.
C     cubefile -- name of output cube file.  Default is test.cube.
C     npts     -- number of points per side in the cube.  0 means the
C                 default of 80, -1 means to read the cube specification
C                 from the input stream, -2 for coarse grid, -3 for medium
C                 and -4 for fine grid, -5 to read a list of coordinates
C                 for an arbitrary grid from standard input, -N>5 for N*1.d-3
C     format   -- format of output files -- "h" or "n" for
C                 with/without headers.  Default is with headers for cube
C                 file, without for list of arbitrary points.
C     cubefile2 -- for cube size

[ Last edited by yjcmwgk on 2011-4-15 at 09:08 ]
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

±¼öè

Ìú³æ (ÖøÃûдÊÖ)

ÄãÓÐgaussianÔ´Îļþ
to realize something, never complain too much about the effort, you have no right to say you don't like.
2Â¥2011-04-15 09:41:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

sobereva

ÖÁ×ðľ³æ (ÖøÃûдÊÖ)

±¾ÈËÒÑÓÀ¾ÃÀ뿪Сľ³æ


¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
µç×ÓÃܶÈÀ­ÆÕÀ­Ë¹º¯ÊýÔÚg09µÄcubegenÀïÊÇ¿ÉÒÔÕý³£ÔËËãµÄ£¨¾¡¹Ü×¢ÊÍÀïÈÔûд£©£¬½öÊÇg03µÄcubegenÀï²»Ö§³Ö¡£
3Â¥2011-04-15 12:08:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

boylc789

ľ³æ (ÖøÃûдÊÖ)

¶À¹Â

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
ÒýÓûØÌû:
Originally posted by sobereva at 2011-04-15 12:08:12:
µç×ÓÃܶÈÀ­ÆÕÀ­Ë¹º¯ÊýÔÚg09µÄcubegenÀïÊÇ¿ÉÒÔÕý³£ÔËËãµÄ£¨¾¡¹Ü×¢ÊÍÀïÈÔûд£©£¬½öÊÇg03µÄcubegenÀï²»Ö§³Ö¡£

Çë½ÌcubegenµÄpotential=typeÕâ¸öÔõôÓÃ
Õâ¸ötype¶¼ÓÐÄÄЩ¿Éѡѽ£¬ËµÃ÷˵ÉϺÃÏñû¿´µ½
ÓÐÖÖÏàÓö½ÐÔµ·Ö£»ÓÐÖÖÔðÈνгÐŵ£»ÓзÝÐÄÇé½Ð˼ÄÓÐÖÖÍ´¿à½Ð¼å°¾£»ÓÐÖÖºó»Ú½Ð´í¹ý£»ÓÐÖֵȴý½ÐÊØºò¡£
4Â¥2011-05-09 19:50:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ yjcmwgk µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ±¾¿Æ211 ¹¤¿Æ085400 280·ÖÇóµ÷¼Á ¿É¿çרҵ +3 LZH£¨µÈ´ýµ÷¼ÁÖÐ 2026-04-09 3/150 2026-04-09 21:29 by wutongshun
[¿¼ÑÐ] 0703»¯Ñ§ +31 ÄÝÄÝninicgb 2026-04-04 35/1750 2026-04-09 21:06 by zhouxiaoyu
[¿¼ÑÐ] 278Çóµ÷¼Á +27 ·¶æÃÄÈ 2026-04-07 31/1550 2026-04-09 20:49 by zhouxiaoyu
[¿¼ÑÐ] 296Çóµ÷¼Á +6 Íô£¡£¿£¡ 2026-04-09 6/300 2026-04-09 20:49 by lbsjt
[¿¼ÑÐ] ²ÄÁÏ»¯¹¤×Ü·Ö334Çóµ÷¼Á +16 Riot2025 2026-04-08 17/850 2026-04-09 20:19 by maddjdld
[¿¼ÑÐ] ²ÄÁÏר˶³õÊÔ·Ö332Ò»Ö¾Ô¸Î÷±±¹¤Òµ´óѧ£¬ +12 ¹ÊÈË?? 2026-04-09 12/600 2026-04-09 18:34 by Ccclqqq
[¿¼ÑÐ] 298Çóµ÷¼Á +6 ¶¤¶£ß˶¬¹Ï 2026-04-07 8/400 2026-04-08 10:51 by ÖзÉÔº¿Õ¹ÜѧԺÑ
[¿¼ÑÐ] ũѧ£¬Çóµ÷¼Á£¬314·Ö +4 ·Ã¿Í¼Ç¼¿É°® 2026-04-04 4/200 2026-04-07 21:07 by µÈ°¶
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϿƴóÉúÎïѧ297·Ö£¬Çóµ÷¼ÁÍÆ¼ö +8 Y-yyusx 2026-04-06 9/450 2026-04-07 19:38 by biomichael
[¿¼ÑÐ] 307Çóµ÷¼Á +3 Youth@@ 2026-04-07 3/150 2026-04-07 09:25 by СºÚ²»ÅÂÄÑ
[¿¼ÑÐ] ¹¤¿Æ 22408 267ÇóÍÆ¼ö +4 wanwan00 2026-04-05 5/250 2026-04-06 22:47 by chenzhimin
[¿¼ÑÐ] Çóµ÷¼Á +11 xzghyuj 2026-04-04 11/550 2026-04-06 11:49 by lijunpoly
[¿¼ÑÐ] 324Çóµ÷¼Á +3 k¿ÉÀÖ 2026-04-05 4/200 2026-04-06 09:54 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 313Çóµ÷¼Á +5 º£ÈÕº£ÈÕ 2026-04-04 5/250 2026-04-05 15:52 by jndximd
[¿¼ÑÐ] 328·Öµ÷¼Á +6 ÃÅmen 2026-04-04 6/300 2026-04-05 13:40 by imissbao
[¿¼ÑÐ] 342Çóµ÷¼Á +3 Liang7111 2026-04-04 5/250 2026-04-04 19:47 by dongzh2009
[¿¼ÑÐ] 325Çóµ÷¼Á +4 ´º·ç²»½èÒâ 2026-04-04 4/200 2026-04-04 14:46 by ÏæÅ©´¢ÄܲÄÁÏ
[¿¼ÑÐ] ±¾9Ò»Ö¾Ô¸2 0854µÍ·Öר˶286Çóµ÷¼Á +9 âÖÖ111 2026-04-04 9/450 2026-04-04 11:01 by tangruihua
[¿¼ÑÐ] ¿¼Ñе÷¼Á +5 СsunÒªºÃÔË 2026-04-03 5/250 2026-04-03 21:43 by à£à£à£0119
[¿¼ÑÐ] Çóµ÷¼Á»ú»á +5 ÒâȾivy 2026-04-03 5/250 2026-04-03 15:13 by qoooooo614
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û