²é¿´: 1101  |  »Ø¸´: 6

ronnie5031

Í­³æ (СÓÐÃûÆø)

[ÇóÖú] ¡¾ÇóÖú¡¿¹ØÓÚʯīϩµÄÀíÂÛÑо¿

ÓÐûÓÐ×öʯīϩÀíÂÛ¼ÆËãµÄÅóÓÑ£¬ÇëÎÊÓÃʲôÈí¼þ°¡£¬Óøß˹¿ÉÒÔÄ£ÄâÂð£¬ÈçºÎ½¨Ä£°¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

ronnie5031

Í­³æ (СÓÐÃûÆø)

ÇóÖú£¡ÇóÖú£¡ÇóÖú£¡ÇóÖú£¡
2Â¥2011-10-27 08:43:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ronnie5031

Í­³æ (СÓÐÃûÆø)

»¹ÊÇÎÞÈËÓ¦Öú°¡
3Â¥2011-10-28 19:21:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ChemiAndy

ľ³æ (ÕýʽдÊÖ)


¡ï ¡ï
cenwanglai(½ð±Ò+2): Ц¶ø²»Óï~ 2011-10-29 10:08:49
Â¥Ö÷Ì«ÀÁÁË£¬Ëæ±ã´ò¿ªJPC£¬ JCPËÑ graphene simulation¿´¿´±ðÈËÓÃʲôËãµÄÔõôËãµÄ²»¾ÍºÃÁË£¿×ÔÖúÕßÌìÖúÖ®
4Â¥2011-10-29 08:52:34
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ronnie5031

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by ChemiAndy at 2011-10-29 08:52:34:
Â¥Ö÷Ì«ÀÁÁË£¬Ëæ±ã´ò¿ªJPC£¬ JCPËÑ graphene simulation¿´¿´±ðÈËÓÃʲôËãµÄÔõôËãµÄ²»¾ÍºÃÁË£¿×ÔÖúÕßÌìÖúÖ®

ÎÒ°´ÕÕ¸ß˹˵Ã÷ÊéÉϵÄËãÁË£¬µ«ÊÇ×ÜÊdzö´í£¬ÏëÇë½ÌһЩÎÊÌâ
5Â¥2011-10-29 20:17:16
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ChemiAndy

ľ³æ (ÕýʽдÊÖ)


Then you may post your specific questions in details on the Gaussian zone.

Good luck!
6Â¥2011-10-30 05:03:38
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ronnie5031

Í­³æ (СÓÐÃûÆø)

ÊäÈëÎļþ£º
%chk=B97D-graphene.chk
%mem=3000MB
%nproc=4
#P opt B97D/3-21G PBC(NKPoint=20) SCF=(MaxCycle=200) iop(5/33=3) POP=FULL GFINPUT

123456

0 1
C           2.473700   -1.432137    0.000000
C           1.235283    0.712863    0.000000
C          -0.003133    2.857864    0.000000
C           4.950533   -1.432137    0.000000
C           3.712117    0.712863    0.000000
C           2.473700    2.857864    0.000000
C           7.427366   -1.432137    0.000000
C           6.188950    0.712863    0.000000
C           4.950533    2.857864    0.000000
C           1.238700   -0.719109    0.000000
C           0.000283    1.425891    0.000000
C          -1.238133    3.570892    0.000000
C           3.715533   -0.719109    0.000000
C           2.477117    1.425891    0.000000
C           1.238700    3.570892    0.000000
C           6.192366   -0.719109    0.000000
C           4.953950    1.425891    0.000000
C           3.715533    3.570892    0.000000

TV          2.469945    0.000031    0.000000
TV          1.231528    2.145031    0.000000
TV         -0.006888    4.290032    0.000000
TV          4.946778    0.000031    0.000000
TV          3.708362    2.145031    0.000000
TV          2.469945    4.290032    0.000000
TV          7.423611    0.000031    0.000000
TV          6.185195    2.145031    0.000000
TV          4.946778    4.290032    0.000000
TV         -1.234945    2.139051    0.000000
TV         -2.473362    4.284051    0.000000
TV         -3.711778    6.429052    0.000000
TV          1.241888    2.139051    0.000000
TV          0.003472    4.284051    0.000000
TV         -1.234945    6.429052    0.000000
TV          3.718721    2.139051    0.000000
TV          2.480305    4.284051    0.000000
TV          1.241888    6.429052    0.000000

ËãÁËÁ½¸öµãÖ®ºó³öÏÖÈçÏ´íÎó£º
onvergence failure -- run terminated.
Error termination via Lnk1e in /home/chem/g09/l502.exe at Sat Oct 29 14:26:56 2011.
Job cpu time:  0 days  0 hours 14 minutes 10.9 seconds.
File lengths (MBytes):  RWF=     18 Int=      0 D2E=      0 Chk=      3 Scr=      1
7Â¥2011-10-30 15:02:07
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ronnie5031 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯Ñ§µ÷¼Á0703 +7 °¡ÎÒÎÒµÄ 2026-03-11 7/350 2026-03-15 23:03 by ÁèǧËÌ111
[¿¼ÑÐ] »úеר˶µ÷¼Á +3 ±¿±¿ÍÃ×Ó 2026-03-12 3/150 2026-03-15 20:02 by Àõ×ÓÖà?
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 3/150 2026-03-15 17:32 by СÎïÀí»¯Ñ§
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çó¸÷λÀÏʦÊÕÁô +7 ÇïÓÐľ±± 2026-03-14 7/350 2026-03-15 17:30 by СÎïÀí»¯Ñ§
[¿¼ÑÐ] 289Çóµ÷¼Á +5 ²½´¨¿á×Ï123 2026-03-11 5/250 2026-03-15 00:45 by kruisytel
[¿¼ÑÐ] 289Çóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-14 6/300 2026-03-14 18:58 by userper
[¿¼ÑÐ] ¡¾0703»¯Ñ§µ÷¼Á¡¿-Ò»Ö¾Ô¸»ªÖÐʦ·¶´óѧ-Áù¼¶475 +5 Becho359 2026-03-11 5/250 2026-03-14 11:35 by ŶŶ123
[¿¼ÑÐ] 330Çóµ÷¼Á +3 ?½´¸øµ÷¼Á¹òÁË 2026-03-13 3/150 2026-03-14 10:13 by JourneyLucky
[¿¼ÑÐ] »·¾³µ÷¼Á +6 Ïþ¿´Ììĺ¿´ÔÆ 2026-03-09 6/300 2026-03-14 01:16 by JourneyLucky
[¿¼ÑÐ] µ÷¼Á +3 13853210211 2026-03-10 3/150 2026-03-14 00:47 by JourneyLucky
[¿¼ÑÐ] ÕÐÊÕ0805£¨²ÄÁÏ£©µ÷¼Á +3 18595523086 2026-03-13 3/150 2026-03-14 00:33 by 123%¡¢
[¿¼ÑÐ] 279Çóµ÷¼Á +3 Dizzy123@ 2026-03-10 3/150 2026-03-13 23:02 by JourneyLucky
[¿¼ÑÐ] Çóµ÷¼Á£¨²ÄÁÏÓ뻯¹¤327£© +4 °®³ÔÏã²ËÀ² 2026-03-11 4/200 2026-03-13 22:11 by JourneyLucky
[¿¼ÑÐ] 315Çóµ÷¼Á +9 СÑòСÑò_ 2026-03-11 10/500 2026-03-13 21:13 by SXNUÀîÀÏʦ
[¿¼ÑÐ] 070303Ò»Ö¾Ô¸Î÷±±´óѧѧ˶310ÕÒµ÷¼Á +3 dÈçÔ¸Éϰ¶ 2026-03-13 3/150 2026-03-13 10:43 by houyaoxu
[¿¼ÑÐ] Çóµ÷¼Á ×ÊÔ´Óë»·¾³ 285 +3 δÃû¿¼Éú 2026-03-10 3/150 2026-03-13 10:31 by houyaoxu
[¿¼ÑÐ] ·ÄÖ¯¡¢ÉúÎï¡¢»¯Ñ§¡¢²ÄÁÏÏà¹Ø×¨ÒµÕÐÉúÁË +4 Ò®Ò®Òµ 2026-03-09 7/350 2026-03-12 19:05 by Equinoxhua
[¿¼ÑÐ] Ò»Ö¾Ô¸½­ÄÏ´óѧ085701»·¾³¹¤³Ìר˶×Ü·Ö287Çóµ÷¼Á +5 18266118446 2026-03-09 5/250 2026-03-11 16:51 by 2020015
[¿¼ÑÐ] 0856²ÄÁÏÓ뻯¹¤353·ÖÇóµ÷¼Á +11 NIFFFfff 2026-03-09 11/550 2026-03-10 18:36 by suyuanhai
[¿¼ÑÐ] Ò»Ö¾Ô¸£ºÎ人Àí¹¤£¬²ÄÁϹ¤³Ì£¬Ó¢¶þÊý¶þ ×Ü·Ö314 +3 2202020125 2026-03-10 4/200 2026-03-10 13:54 by xiongyaxuan
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û