Znn3bq.jpeg
²é¿´: 682  |  »Ø¸´: 1

·ãyjf

гæ (³õÈëÎÄ̳)

[ÇóÖú] molproÔËÐгö´í ÒÑÓÐ1È˲ÎÓë

ÐÂÊÖ Ñ§Ï°molpro  copyÁË˵Ã÷ÊéÉϵÄÊäÈëÎļþ£¬È»ºóÔËÐУ¬Ö±½Ó³ö´í  ÊµÔÚÕÒ²»µ½´íÔÚÄÄ  Êä³öÎļþÈçÏÂ
»Ø¸´´ËÂ¥

» ±¾Ìû¸½¼þ×ÊÔ´Áбí

  • »¶Ó­¼à¶½ºÍ·´À¡£ºÐ¡Ä¾³æ½öÌṩ½»Á÷ƽ̨£¬²»¶Ô¸ÃÄÚÈݸºÔð¡£
    ±¾ÄÚÈÝÓÉÓû§×ÔÖ÷·¢²¼£¬Èç¹ûÆäÄÚÈÝÉæ¼°µ½ÖªÊ¶²úȨÎÊÌ⣬ÆäÔðÈÎÔÚÓÚÓû§±¾ÈË£¬Èç¶Ô°æÈ¨ÓÐÒìÒ飬ÇëÁªÏµÓÊÏ䣺xiaomuchong@tal.com
  • ¸½¼þ 1 : o2.out
  • 2018-03-16 16:09:35, 951 bytes

» ²ÂÄãϲ»¶

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

wangth0921

Ìú³æ (Ö°Òµ×÷¼Ò)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
·ãyjf: ½ð±Ò+20 2018-05-25 15:52:58
Êä³öÎļþÌáʾ À¨ºÅûÓбպϡ£

***,O2
print ,basis ,orbitals
geometry ={
o1
o2 ,o1 ,r
  }
r=2.2 bohr
basis=vtz
{hf; wf ,16,4,2;}

ÕâÑù¾Í¿ÉÒÔÁË¡£
2Â¥2018-03-22 22:31:55
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ·ãyjf µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] 300Çóµ÷¼Á +8 ³Èa777 2026-04-15 8/400 2026-04-16 01:25 by L0alice
[¿¼ÑÐ] Çóµ÷¼ÁѧУ +14 ²»»á³ÔÈâ 2026-04-13 16/800 2026-04-15 21:59 by noqvsozv
[¿¼ÑÐ] 291 Çóµ÷¼Á +40 »¯¹¤2026½ì±ÏÒµÉ 2026-04-09 41/2050 2026-04-15 21:54 by noqvsozv
[¿¼ÑÐ] ¿ÒÇëÓÐѧУÊÕÁô +5 ¿Â»´È» 2026-04-12 5/250 2026-04-15 21:49 by noqvsozv
[¿¼ÑÐ] 297¹¤¿Æµ÷¼Á? +14 ºÓÄÏũҵ´óѧ-ÄÜ 2026-04-13 15/750 2026-04-15 13:25 by ºÚ¿Æ¼¼¿óÒµ
[¿¼ÑÐ] »¯Ñ§070300 Çóµ÷¼Á +23 ¹þ¹þ¹þ^_^ 2026-04-12 23/1150 2026-04-14 16:30 by zhouxiaoyu
[½Ìʦ֮¼Ò] ת³¤Æ¸ÁË +7 ¼òµ¥»¯xn 2026-04-13 7/350 2026-04-14 14:50 by xindong
[¿¼ÑÐ] ¿¼Ñе÷¼Á +13 ³¤¹­°Á 2026-04-13 14/700 2026-04-14 14:44 by zs92450
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¹¤´ó 085600 277 12²Ä¿Æ»ùÇóµ÷¼Á 5+5 chenny174 2026-04-10 37/1850 2026-04-14 07:39 by Abskk
[¿¼ÑÐ] 22408 352·ÖÇóµ÷¼Á +5 ŬÁ¦µÄÏÄÄ© 2026-04-09 5/250 2026-04-12 19:17 by wj165256
[¿¼ÑÐ] ±¾¿ÆÄÏ·½Ò½¿Æ´óѧ Ò»Ö¾Ô¸985 ҩѧѧ˶284·Ö Çóµ÷¼Á +5 ÈõË®ÌýÎÄ 2026-04-09 5/250 2026-04-12 13:16 by shengxi123
[¿¼ÑÐ] 085410 273Çóµ÷¼Á +10 X1999 2026-04-09 10/500 2026-04-12 09:24 by ÄæË®³Ë·ç
[¿¼ÑÐ] 277 ÊýÒ»104£¬Ñ§Ë¶£¬Çóµ÷¼Á +21 Æ¿×ÓPZ 2026-04-09 23/1150 2026-04-11 23:12 by labixiaoqiao
[¿¼ÑÐ] ²ÄÁϹ¤³ÌÈÕÓÉúÇóµ÷¼Á +7 0856?µ÷¼Á 2026-04-10 7/350 2026-04-11 21:33 by À¶ÔÆË¼Óê
[¿¼ÑÐ] 283Çóµ÷¼Á 086004¿¼Ó¢¶þÊý¶þ +17 ÄǸöàà×Ó 2026-04-10 18/900 2026-04-11 16:27 by Ã÷Ô´ËʱÓÐ
[¿¼ÑÐ] 22408 366·Ö£¬±¾¿Æ211£¬Ò»Ö¾Ô¸Î÷¹¤´ó +4 Rubt 2026-04-09 4/200 2026-04-10 19:51 by chemisry
[¿¼ÑÐ] ÖпÆÔº×Ü·Ö315Çóµ÷¼Á +8 lallalh 2026-04-09 8/400 2026-04-10 19:30 by dick_runner
[¿¼ÑÐ] 265Çóµ÷¼Á +12 ·ç˵ËýÔçÍüÁË 2026-04-10 13/650 2026-04-10 18:56 by chemisry
[¿¼ÑÐ] Ò»Ö¾Ô¸¾©Çø985£¬085401£¬Óë±¾¿Æ×¨ÒµÒ»Ö£¬µç×ÓÐÅÏ¢¹¤³Ì£¬ +4 Ñô¹â¿ªÀʵÄÄк¢ 2026-04-10 4/200 2026-04-10 18:27 by shenrf
[¿¼ÑÐ] Ò»Ö¾Ô¸¿ó´ó£¬²ÄÁϹ¤³Ìר˶314·Ö£¬0856¿Éµ÷¶¼¿ÉÒÔ +15 ÎÞи¿É»÷µÄ¾ÞÈË 2026-04-09 15/750 2026-04-10 18:10 by hmn_wj
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û