²é¿´: 2346  |  »Ø¸´: 6

li_hx2001

½ð³æ (СÓÐÃûÆø)

[½»Á÷] ¡¾ÇóÖú¡¿Çógamess ÊäÈëʹÓÃØÍÊÆ»ù×éÓë·ÖÁÑ»ù×éµÄÀý×Ó ÒÑÓÐ3È˲ÎÓë

¸÷λ´óÏÀ£¬×î½üÐèÒª¼ÆËãÅäºÏÎÖÐÐÄÀë×ÓÓÃØÍÊÆ»ù×é¶øC£¬O£¬NÒªÓ÷ÖÁÑ»ù×飬ÎÒ²»ÖªµÀÔõÑù²ÅÄÜÊäÈëÕâ»ìºÏ»ù×飬ÓÐÖªµÀµÄÇë°ï¸ö棬½ð±ÒÏàл¡£
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

»ù×éµÄ½éÉÜ×ܽá

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

nyyuan

Ìú³æ (СÓÐÃûÆø)

2Â¥2009-08-23 08:43:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

beefly

ר¼Ò¹ËÎÊ (Ö°Òµ×÷¼Ò)

µØ¹µÓÍÒ±Á¶×¨¼Ò

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
gwdavid(½ð±Ò+4,VIP+0):лл 8-23 12:06
li_hx2001(½ð±Ò+3,VIP+0):лл 8-23 12:07
1. ÔÚÊäÈëÎļþ¶¨ÒåÍⲿ»ù×é
$basis  extfil=.t. gbasis=mybsa $end
mybsaÊÇ×Ô¼ºÆðµÄ»ù×éÃû

2. ´ò¿ªÔËÐнű¾Îļþrungms£¬ÕÒµ½
setenv  EXTBAS ...
ÕâÒ»ÐУ¬¶¨ÒåÍⲿ»ù×éµÄÎļþÃû¡£ÀýÈ磺
setenv  EXTBAS /home/my-id/gamess/mybs/mybs.lib

3. ±à¼­»ù×éÎļþ/home/my-id/gamess/mybs/mybs.lib¡£°ÑÐèÒªµÄ»ù×飨¼Ûµç×Ó²¿·Ö£¬²»º¬ecp/mcp£©´Óemsl»ù×é¿â¸´ÖƽøÈ¥£¬Èç6-31g£¬sbkjc£¬µÈ£¬µ«±ØÐë¸Ä³ÉͬÑùµÄÃû³Æmybsa¡£Àý×Ó£¬
! BASIS=VQZ
! Elements: He,Pt
!
He    mybsa
S   4
  1    528.5000000   0.0009400
...
F   1
  1      0.6906000   1.0000000

Pt    mybsa
S  17
01 2.0344160E+02   0.001675
...
G   3
01 1.6921677E+00   0.980768
02 6.2926925E-01  -1.461088
03 4.7880610E-01   0.344119

4. ECPÈç¹ûÓеϰ£¬ÐèÒªÔÚÊäÈëÎļþÖжÔÿ¸öÔ­×Ó£¨°üÀ¨¶Ô³ÆµÈ¼ÛÔ­×Ó£©·Ö±ð¶¨Ò壬¿ÉÄÜÒª¸´Öƶà´Î¡£·½·¨²Î¼ûÊÖ²á»òÀý×Ó¡£

5. Èç¹ûÓÃpc-gamess£¬ÐèÒª×öЩÐ޸ġ£
µÚ2²½£¬Íⲿ»ù×éµÄÎļþÃûÐèÒªÔÚÃüÁîÐÐÉèÖá£È磺
pcgamess -b /home/my-id/gamess/mybs/mybs.lib -i input_file >output_file
µÚ4²½£¬»¹¿ÉÒÔÉèÖÃÍⲿECPÎļþ¡£

[ Last edited by beefly on 2009-8-23 at 11:51 ]
beefly¡¶Î÷̫ƽÑó´óѧÏÖ´úÓ¢ºº´Êµä¡·[bi:fli]Å£ÈâÒ»°ãµØ
3Â¥2009-08-23 11:45:54
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ccyb

Òø³æ (СÓÐÃûÆø)

¡ï
lei0736(½ð±Ò+1,VIP+0):лл 10-13 08:49
ÓÃunique×ø±ê+ÊäÈë»ù×éÒ²ºÍ·½±ã
4Â¥2009-10-12 21:36:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zbb9356

ľ³æ (СÓÐÃûÆø)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
ÒýÓûØÌû:
Originally posted by ccyb at 2009-10-12 21:36:26:
ÓÃunique×ø±ê+ÊäÈë»ù×éÒ²ºÍ·½±ã

ºÇºÇ£¬²»ÊÇÌ«¶®£¬Äܲ»ÄܸøÒ»¸öÀý×Ó£¬Ð»Ð»
5Â¥2011-04-12 11:44:30
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

375642546

ľ³æ (ÕýʽдÊÖ)

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
http://hi.baidu.com/sobereva/blog

ÎҼǵÃsobereva µÄ²©¿ÍÀïÓÐÏêϸµÄ½éÉÜ
Çë²Î¿¼£¡
6Â¥2011-04-12 14:10:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

dfjk-123

гæ (СÓÐÃûÆø)

¡ï
375642546(½ð±Ò+1): 2011-04-18 16:05:59
ÒýÓûØÌû:
Originally posted by ccyb at 2009-10-12 21:36:26:
ÓÃunique×ø±ê+ÊäÈë»ù×éÒ²ºÍ·½±ã

Èç¹û¶Ô»ù×éÊéд·½Ê½±È½ÏÊìϤ£¬½¨ÒéʹÓÃÕâÖÖ·½Ê½¡£
7Â¥2011-04-18 15:12:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ li_hx2001 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ Çóµ÷¼Á +17 enenenhui 2026-03-13 18/900 2026-03-20 08:55 by xingguangj
[¿¼ÑÐ] 286·ÖÈ˹¤ÖÇÄÜרҵÇëÇóµ÷¼ÁÔ¸Òâ¿ç¿¼£¡ +3 lemonzzn 2026-03-17 3/150 2026-03-19 23:58 by 23Postgrad
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á +10 ÄÝÄÝninicgb 2026-03-15 14/700 2026-03-19 22:59 by ѧԱ8dgXkO
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©»¯¹¤´óѧ0703»¯Ñ§318·Ö£¬ÓпÆÑо­Àú£¬Çóµ÷¼Á +3 һƿ±½¼×Ëá 2026-03-14 3/150 2026-03-19 15:17 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 346Çóµ÷¼Á[0856] +3 WayneLim327 2026-03-16 6/300 2026-03-19 11:21 by WayneLim327
[¿¼ÑÐ] 328Çóµ÷¼Á£¬Ó¢ÓïÁù¼¶551£¬ÓпÆÑо­Àú +4 ÉúÎ﹤³Ìµ÷¼Á 2026-03-16 12/600 2026-03-19 11:10 by ÉúÎ﹤³Ìµ÷¼Á
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ£¬080502£¬354·ÖÇóµ÷¼Á +4 ÊØºòϦÑôCF 2026-03-18 4/200 2026-03-18 22:16 by li123456789.
[¿¼ÑÐ] 330Çóµ÷¼Á +3 С²Ä»¯±¾¿Æ 2026-03-18 3/150 2026-03-18 21:55 by ÎÞи¿É»÷111
[¿¼ÑÐ] 295Çóµ÷¼Á +3 Ò»Ö¾Ô¸¾©Çø211 2026-03-18 5/250 2026-03-18 17:03 by zhaoqian0518
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤ +5 °²È«Éϰ¶£¡ 2026-03-16 5/250 2026-03-18 15:33 by cmz0325
[¿¼ÑÐ] 331Çóµ÷¼Á£¨0703Óлú»¯Ñ§ +7 ZY-05 2026-03-13 8/400 2026-03-18 14:13 by 007_lilei
[¿¼ÑÐ] 301Çóµ÷¼Á +9 yyÒªÉϰ¶Ñ½ 2026-03-17 9/450 2026-03-18 08:58 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 301Çóµ÷¼Á +4 A_JiXing 2026-03-16 4/200 2026-03-17 17:32 by ruiyingmiao
[¿¼ÑÐ] Ò»Ö¾Ô¸ËÕÖÝ´óѧ²ÄÁϹ¤³Ì£¨085601£©×¨Ë¶ÓпÆÑо­ÀúÈýÏî¹ú½±Á½¸öʵÓÃÐÍרÀûÒ»ÏîÊ¡¼¶Á¢Ïî +6 ´ó»ðɽС»ðɽ 2026-03-16 8/400 2026-03-17 15:05 by ÎÞи¿É»÷111
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϾ©´óѧ£¬080500²ÄÁÏ¿ÆÑ§Ó빤³Ì£¬µ÷¼Á +4 Jy? 2026-03-16 4/200 2026-03-17 11:02 by gaoqiong
[¿¼ÑÐ] 283Çóµ÷¼Á +3 Ìý·ç¾ÍÊÇÓꣻ 2026-03-16 3/150 2026-03-17 07:41 by ÈÈÇéɳĮ
[¿¼ÑÐ] ҩѧ383 Çóµ÷¼Á +3 ҩѧchy 2026-03-15 4/200 2026-03-16 20:51 by Ôª×Ó^0^
[¿¼ÑÐ] 326Çóµ÷¼Á +4 ŵ±´¶û»¯Ñ§½±êéê 2026-03-15 7/350 2026-03-16 17:11 by ŵ±´¶û»¯Ñ§½±êéê
[¿¼ÑÐ] 321Çóµ÷¼Á +5 ´óÃ×·¹£¡ 2026-03-15 5/250 2026-03-16 16:33 by houyaoxu
[¿¼ÑÐ] 0703 ÎïÀí»¯Ñ§µ÷¼Á +3 ÎÒ¿ÉÒÔÉϰ¶µÄ¶Ô 2026-03-13 5/250 2026-03-16 10:50 by ÎÒ¿ÉÒÔÉϰ¶µÄ¶ÔÂ
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û