Znn3bq.jpeg
²é¿´: 1617  |  »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] 296Çóµ÷¼Á +6 Íô£¡£¿£¡ 2026-04-09 6/300 2026-04-09 20:49 by lbsjt
[¿¼ÑÐ] 0703»¯Ñ§Çóµ÷¼Á +21 ²»ÖªÃûµÄСئ 2026-04-08 21/1050 2026-04-09 18:55 by l_paradox
[¿¼ÑÐ] µç×ÓÐÅÏ¢279Çóµ÷¼Á£¬ÓÐÊé¶Á¾ÍÐÐ +3 wwwooden 2026-04-08 5/250 2026-04-09 17:05 by ´óÈý²»ËÄ
[¿¼ÑÐ] µ÷¼Á +12 ÔÂ@163.com 2026-04-08 12/600 2026-04-09 14:27 by rl1980
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +14 Ò»ÑùYWY 2026-04-05 15/750 2026-04-09 13:36 by ¹ÊÈË??
[¿¼ÑÐ] 086000ÉúÎïÓëÒ½Ò©µ÷¼Á +7 awwwwwooooo 2026-04-09 7/350 2026-04-09 13:31 by ±±¼«159263
[¿¼ÑÐ] ²ÄÁÏ334Çóµ÷¼Á +21 Eecho# 2026-04-03 21/1050 2026-04-08 22:55 by Öí»á·É
[¿¼ÑÐ] 296Çóµ÷¼Á +3 Íô£¡£¿£¡ 2026-04-08 3/150 2026-04-08 22:00 by zhouyuwinner
[¿¼ÑÐ] ²ÄÁϹ¤³ÌרҵÈÕÓïÉúÇóµ÷¼Á +9 111623 2026-04-07 9/450 2026-04-07 23:31 by Ò»Ö»ºÃ¹û×Ó?
[¿¼ÑÐ] 081200-11408-367ѧ˶Çóµ÷¼Á +4 1_2_3111 2026-04-06 4/200 2026-04-07 08:13 by jp9609
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +4 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 9/450 2026-04-06 20:35 by lin-da
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +5 СÁõͬѧ߹߹ 2026-04-06 5/250 2026-04-06 18:34 by sherry_1901
[¿¼ÑÐ] 22408 331·ÖÇóµ÷¼Á +4 y__1 2026-04-06 4/200 2026-04-06 17:26 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] Çóµ÷¼Á +10 Hllºú 2026-04-04 10/500 2026-04-05 20:09 by nepu_uu
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á£¬326·Ö +6 Áõīī 2026-04-04 6/300 2026-04-04 19:44 by ÌÆãå¶ù
[¿¼ÑÐ] µ÷¼Á +4 ÊÇ¿ÉÀÖ²»ÊÇ¿ÉÀÖ 2026-04-04 4/200 2026-04-04 19:41 by ÌÆãå¶ù
[¿¼ÑÐ] Ò»Ö¾Ô¸±±½»´ó²ÄÁϹ¤³Ì×Ü·Ö358 +6 cs0106 2026-04-03 6/300 2026-04-04 11:20 by w_xuqing
[¿¼ÑÐ] 274Çóµ÷¼Á +9 ˳Àí³ÉÕÅ 2026-04-03 10/500 2026-04-03 15:10 by °¡¿¡£¡
[¿¼ÑÐ] 085501Ò»Ö¾Ô¸Ì칤´ó£¬»úеר˶Çóµ÷¼Á£¬¿ç²ÄÁÏ +3 33ÉÏ 2026-04-03 3/150 2026-04-03 14:08 by 1753564080
[˶²©¼ÒÔ°] ÇóÀÏʦÊÕÁô +9 lllq123 2026-04-03 9/450 2026-04-03 13:48 by ºôÎü¶¼ÊǼõ·Ê
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û