²é¿´: 1693  |  »Ø¸´: 4
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

xuemeng111

гæ (СÓÐÃûÆø)

[ÇóÖú] ÓÃgaussian view´ò¿ªÓÅ»¯½á¹ûÎÊÌâ

ÓÃÈçÏµķ½·¨ºÍ»ù×éÓÅ»¯pd+Àë×Óʱ£¬ÓÃgaussian view´ò¿ªÓÅ»¯½á¹ûʱ³öÏÖloading log file,µçÄÔÎÞÏàÓ¦£¬µ«´ò¿ªË«Ô­×Ónipd+ʱÄÜ´ò¿ª£¬²»ÖªÊÇʲôԭÒò£¬ÊDz»Êǵ¥¸öÔ­×ÓµÄÓÅ»¯½á¹û¶¼´ò²»¿ªÑ½
%chk=pd+.chk
%mem=6MW
%nproc=1
# b3lyp/lanl2dz opt freq

Title Card Required

1 2
Pd

1
»Ø¸´´ËÂ¥

» ÊÕ¼±¾ÌûµÄÌÔÌûר¼­ÍƼö

Gaussian

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

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

yypcnbe

ľ³æ (СÓÐÃûÆø)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
xuemeng111: ½ð±Ò+5 2013-10-14 10:35:51
µ¥¸öÔ­×ÓÓõÃ×ÅÓÅ»¯Â𣿵¥¸öÔ­×ӵļ¸ºÎ¹¹Ð;ÍÒѾ­ÊÇÒ»¸öµãÁË£¬Óò»×ÅÓÅ»¯¡£ÒÔ¼°µ¥¸öÔ­×ÓÄÜËãÆµÂÊÂð£¿ºÜºÃÆæ£¬Á½¸öÔ­×ӿ϶¨´æÔÚÕñ¶¯Ö®ÀàµÄÌØÕ÷£¬ÄãÔÙ¿´¿´Êä³öÎļþÀïÃæ¾ßÌåÔõô˵µÄ¡£
4Â¥2013-10-13 21:20:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 5 ¸ö»Ø´ð

ǹÏÂÓλê

ľ³æ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÎÒÓеÄʱºòÒ²»áÅöµ½Õâ¸öÎÊÌ⣬¹ØµôGVÔÙÖØ¿ªÓпÉÄÜ¿ÉÒÔ´ò¿ª£¬¿ÉÒÔÊÔÊÔ
2Â¥2013-10-13 08:53:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhou2009

°æÖ÷ (ÖøÃûдÊÖ)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
gkf¸ß: ½ð±Ò+2 2013-10-13 16:48:37
gaussianËãµ¥¸öÔ­×Ó£¬ÔÚÃüÁîÐмӣºIOP(6/7=3)
3Â¥2013-10-13 11:31:02
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

lyjoy

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
4Â¥: Originally posted by yypcnbe at 2013-10-13 21:20:06
µ¥¸öÔ­×ÓÓõÃ×ÅÓÅ»¯Â𣿵¥¸öÔ­×ӵļ¸ºÎ¹¹Ð;ÍÒѾ­ÊÇÒ»¸öµãÁË£¬Óò»×ÅÓÅ»¯¡£ÒÔ¼°µ¥¸öÔ­×ÓÄÜËãÆµÂÊÂð£¿ºÜºÃÆæ£¬Á½¸öÔ­×ӿ϶¨´æÔÚÕñ¶¯Ö®ÀàµÄÌØÕ÷£¬ÄãÔÙ¿´¿´Êä³öÎļþÀïÃæ¾ßÌåÔõô˵µÄ¡£

ÎÒÒ²Óöµ½¹ý£¬µ¥¸öÔ­×ÓÕý³£ÓÅ»¯½áÊøµÄ½á¹ûGview3´ò²»¿ª£¬Æäʵ¹¹Ð͸úÊäÈëÎļþÒ»ÑùµÄ¡£
5Â¥2013-11-01 14:21:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 07»¯Ñ§280·ÖÇóµ÷¼Á +5 722865 2026-03-23 5/250 2026-03-24 20:02 by dunai
[¿¼ÑÐ] ¡¾¿¼Ñе÷¼Á¡¿»¯Ñ§×¨Òµ 281·Ö£¬Ò»Ö¾Ô¸ËÄ´¨´óѧ£¬³ÏÐÄÇóµ÷¼Á +15 ³Ô³Ô³Ô²ÅÓÐÒâÒå 2026-03-19 16/800 2026-03-24 19:51 by ÁËÁËÁËÁË¡£¡£
[¿¼ÑÐ] ²ÄÁÏ¿¼Ñе÷¼ÁÉú +3 »ÆÁ»Ò»ÃÎǧÄê 2026-03-24 3/150 2026-03-24 17:00 by barlinike
[¿¼ÑÐ] 292Çóµ÷¼Á +4 ¶ì¶ì¶ì¶î¶î¶î¶î¶ 2026-03-24 4/200 2026-03-24 16:41 by peike
[¿¼ÑÐ] ²ÄÁÏ292µ÷¼Á +8 éÙËÌ˼ÃÀÈË 2026-03-23 8/400 2026-03-24 16:33 by laoshidan
[¿¼ÑÐ] ²ÄÁÏר˶331Çóµ÷¼Á +4 Ïʵ±Å£ 2026-03-24 4/200 2026-03-24 15:58 by JourneyLucky
[¿¼ÑÐ] 321Çóµ÷¼Á +4 Ymlll 2026-03-24 4/200 2026-03-24 14:44 by sprinining
[¿¼ÑÐ] 086003ʳƷ¹¤³ÌÇóµ÷¼Á +4 íµíµ111 2026-03-24 4/200 2026-03-24 11:53 by 544594351
[¿¼ÑÐ] 344Çóµ÷¼Á +3 desto 2026-03-24 3/150 2026-03-24 10:09 by ²«»÷518
[¿¼ÑÐ] 307Çóµ÷¼Á +11 ÀäóÏ123 2026-03-17 11/550 2026-03-22 20:16 by edmund7
[¿¼ÑÐ] 289²ÄÁÏÓ뻯¹¤£¨085600£©BÇøÇóµ÷¼Á +3 ÕâôÃû×ÖÕ¦Ñù 2026-03-22 4/200 2026-03-22 17:56 by ÔÆÃñ´óÀîÀÏʦ
[¿¼ÑÐ] Ò»Ö¾Ô¸ Î÷±±´óѧ £¬070300»¯Ñ§Ñ§Ë¶£¬×Ü·Ö287£¬Ë«·ÇÒ»±¾£¬Çóµ÷¼Á¡£ +3 ³¿»èÏßÓëÐǺ£ 2026-03-20 3/150 2026-03-22 16:00 by ColorlessPI
[¿¼ÑÐ] 354Çóµ÷¼Á +7 Tyoumou 2026-03-18 10/500 2026-03-22 11:11 by ÈËÀ´Ê¢
[¿¼ÑÐ] 297Çóµ÷¼Á +3 ϲ»¶»¹ÊDz»¸ÊÐÄ 2026-03-20 3/150 2026-03-21 18:33 by ѧԱ8dgXkO
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤£¨0856£©304Çó BÇø µ÷¼Á +3 Çñgl 2026-03-21 3/150 2026-03-21 13:47 by lature00
[¿¼ÑÐ] ²ÄÁÏѧѧ˶080502 337Çóµ÷¼Á-Ò»Ö¾Ô¸»ªÖпƼ¼´óѧ +4 ˳˳˳mr 2026-03-18 5/250 2026-03-21 10:22 by luoyongfeng
[¿¼ÑÐ] 324·Ö 085600²ÄÁÏ»¯¹¤Çóµ÷¼Á +4 llllkkkhh 2026-03-18 4/200 2026-03-21 01:24 by JourneyLucky
[¿¼ÑÐ] 296Çóµ÷¼Á +6 www_q 2026-03-18 10/500 2026-03-20 23:56 by JourneyLucky
[¿¼ÑÐ] 308Çóµ÷¼Á +3 °¢½ã°¢½ã¼Ò°¡ 2026-03-18 3/150 2026-03-20 23:24 by JourneyLucky
[¿¼ÑÐ] 353Çóµ÷¼Á +3 À­¹³²»Ðí±ä 2026-03-20 3/150 2026-03-20 19:56 by JourneyLucky
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û