²é¿´: 2136  |  »Ø¸´: 13
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

Ô½×ßÔ½Ô¶

Í­³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÇóÖú¡¿.47ÎļþÈçºÎ²úÉú ÒÑÓÐ8È˲ÎÓë

ÐֵܽãÃÃÃÇ£¬Çë½Ìһϣ¬.47ÎļþÊÇÔõô²úÉúµÄ°¡£¿
¶ÔÁË£¬ÓÐNBOViewµÄͬѧ¿É·ñ¸ø·¢Ò»·Ý£¬Íò·Ö¸Ð¼¤£¡£¡£¡
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

³ÔµÃ¿àÖп࣬·½ÎªÈËÉÏÈË
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ô½×ßÔ½Ô¶

Í­³æ (ÕýʽдÊÖ)

¡ï
heyo_123(½ð±Ò+1): 2010-06-21 08:42:17
ÒýÓûØÌû:
Originally posted by snoopyzhao at 2010-06-20 21:28:33:
ÄãÓÃʲôÈí¼þ£¿gaussian£¬gamess »¹ÊÇÆäËü¡­¡­

ÁíÍ⣬NBOView ËÆºõ»¹Ã»Óмû¹ýÓÐÈ˹²Ïí¹ý¡­¡­

ÎÒÓõÄÊÇGaussian~~~
³ÔµÃ¿àÖп࣬·½ÎªÈËÉÏÈË
3Â¥2010-06-21 08:41:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 14 ¸ö»Ø´ð

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heyo_123(½ð±Ò+1):˵µÃ¶Ô£¡£¡ 2010-06-21 08:39:41
ÄãÓÃʲôÈí¼þ£¿gaussian£¬gamess »¹ÊÇÆäËü¡­¡­

ÁíÍ⣬NBOView ËÆºõ»¹Ã»Óмû¹ýÓÐÈ˹²Ïí¹ý¡­¡­
2Â¥2010-06-20 21:28:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡ï ¡ï ¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
heyo_123(½ð±Ò+2):¹ÄÀø½»Á÷£¡£¡ 2010-06-21 14:05:31
ÆäʵËÑһϾÍʲô¶¼ÓÐÁË¡­¡­

http://www.chem.wisc.edu/~nbo5/faq.htm

How can I use NBO 5.9 with G09W or other binary PC-Windows programs?
        The Windows-based binary program G09W contains embedded L607 "NBO 3.1" that cannot be replaced by NBO 5.9. However, the ARCHIVE files produced by NBO 3.1 are still readable by all post-1980s versions of the NBO program, including GENNBO 5.0W. A practical strategy is therefore to use G09W/NBO3 to generate ARCHIVE (.47) files, which are subsequently used as input to GENNBO 5.0W for NRT, STERIC, CMO, PLOT, and other newer options. [Note, however, that the intrinsically interactive options (NCS, NJC, NEDA, $DEL) cannot be performed by stand-alone GENNBO 5.0W.] Details of FILE47 format and general GENNBO program usage are given in the NBO 5.0 manual.
The specific steps are as follows:
First, prepare the NBO archive (.47) file from your Gaussian run. To do so, just include the "archive" keyword and chosen filename "file=myjob" in the $NBO keylist of your Gaussian input file (with the usual POP=NBOREAD on the route card). You should find the "myjob.47" file produced by this run.
Second, modify the myjob.47 file by adding desired keyword options to the $NBO...$END keylist in the second line of this file. Then, with myjob.47 in the same directory, either (a) run GENNBO 5.0W and follow the prompts, or (b) run your OS-specific GENNBO (created with ENABLE.F and system compilers) from the OS prompt, with myjob.47 as standard input (viz., GENNBO < myjob.47 > myjob.out).
4Â¥2010-06-21 09:35:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

Ô½×ßÔ½Ô¶

Í­³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by snoopyzhao at 2010-06-21 09:35:52:
ÆäʵËÑһϾÍʲô¶¼ÓÐÁË¡­¡­

http://www.chem.wisc.edu/~nbo5/faq.htm

How can I use NBO 5.9 with G09W or other binary PC-Windows programs?
        The Windows-based binary program G09W conta ...

¶àл~~~~
³ÔµÃ¿àÖп࣬·½ÎªÈËÉÏÈË
5Â¥2010-06-21 09:57:10
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 321Çóµ÷¼Á +3 ºÎÈó²É123 2026-03-18 3/150 2026-03-18 21:27 by li123456789.
[¿¼ÑÐ] 085600²ÄÁÏÓ뻯¹¤µ÷¼Á 324·Ö +8 llllkkkhh 2026-03-18 8/400 2026-03-18 21:01 by Catalysis25
[¿¼ÑÐ] 0703»¯Ñ§µ÷¼Á£¬Çó¸÷λÀÏʦÊÕÁô +9 ÇïÓÐľ±± 2026-03-14 9/450 2026-03-18 19:49 by macy2011
[¿¼ÑÐ] 26µ÷¼Á/²ÄÁÏ/Ó¢Ò»Êý¶þ/×Ü·Ö289/ÒѹýAÇøÏß +7 ²½´¨¿á×Ï123 2026-03-13 7/350 2026-03-18 17:12 by ¾¡Ë´Ò¢1
[¿¼ÑÐ] 326Çóµ÷¼Á +5 Éϰ¶µÄСÆÏ 2026-03-15 6/300 2026-03-17 17:26 by ruiyingmiao
[˶²©¼ÒÔ°] ºþ±±¹¤Òµ´óѧ ÉúÃü¿ÆÑ§Ó뽡¿µÑ§Ôº-¿ÎÌâ×éÕÐÊÕ2026¼¶Ê³Æ·/ÉúÎï·½Ïò˶ʿ +3 1ϲ´º8 2026-03-17 5/250 2026-03-17 17:18 by ber´¨cool×Ó
[¿¼ÑÐ] ¿¼Ñл¯Ñ§Ñ§Ë¶µ÷¼Á£¬Ò»Ö¾Ô¸985 +4 ÕÅvvvv 2026-03-15 6/300 2026-03-17 17:15 by ruiyingmiao
[¿¼ÑÐ] »úеר˶325£¬Ñ°ÕÒµ÷¼ÁԺУ +3 y9999 2026-03-15 5/250 2026-03-16 19:58 by y9999
[¿¼ÑÐ] 085600µ÷¼Á +5 ÑúÑú123sun 2026-03-12 6/300 2026-03-16 15:58 by ÑúÑú123sun
[¿¼ÑÐ] 070303 ×Ü·Ö349Çóµ÷¼Á +3 LJY9966 2026-03-15 5/250 2026-03-16 14:24 by xwxstudy
[¿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
[¿¼ÑÐ] ÇóÀÏʦÊÕÁôµ÷¼Á +4 jiang½ª66 2026-03-14 5/250 2026-03-15 20:11 by Winj1e
[¿¼ÑÐ] 289Çóµ÷¼Á +4 ÕâôÃû×ÖÕ¦Ñù 2026-03-14 6/300 2026-03-14 18:58 by userper
[»ù½ðÉêÇë] ÏÖÔÚÈçºÎ»Ø±ÜÈ¥ÄêµÄijһ¸öר¼Ò£¬²»ÖªµÀÃû×Ö +3 zk200107 2026-03-12 6/300 2026-03-14 17:13 by zk200107
[¿¼ÑÐ] ²ÄÁÏר˶350 Çóµ÷¼Á +4 Íõ½ð¿Æ 2026-03-12 4/200 2026-03-13 16:02 by ruiyingmiao
[¿¼ÑÐ] ¹¤¿Æ²ÄÁÏ085601 279Çóµ÷¼Á +8 À§ÓÚÐdz¿ 2026-03-12 10/500 2026-03-13 15:42 by ms629
[¿¼ÑÐ] Çóµ÷¼Á +3 ³ÌÓ꺼 2026-03-12 3/150 2026-03-13 15:06 by JourneyLucky
[¿¼ÑÐ] 0817»¯Ñ§¹¤³ÌÓë¼¼Êõ¿¼ÑÐ312·Öµ÷¼Á +3 T123 tt 2026-03-12 3/150 2026-03-13 10:49 by houyaoxu
[¿¼ÑÐ] 290Çóµ÷¼Á +3 ADT 2026-03-13 3/150 2026-03-13 10:19 by peike
[¿¼ÑÐ] 321Çóµ÷¼Á£¨Ê³Æ·/ר˶£© +3 xc321 2026-03-12 6/300 2026-03-13 08:45 by xc321
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û