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nybz1986lizi

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Originally posted by gmy1990 at 2011-05-05 14:22:54:
Õâ¸öÎÞËùν£¬ÕâÖ»ÊÇÒ»¸öƬ¶ÎÃû³Æ¶øÒÑ£¬Õâ¿ÉÒÔËæÒâ¸Ä£¬±ÈÈç¸Ä³Épart1 ºÍ part2 £¬Ö÷ÒªÊÇÏàÓ¦µÄÔ­×ÓÐòºÅдÕýÈ·¾Í¿ÉÒÔµÄ.

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Starting to analyse the molecular orbitals
Using old output folder
Groups.txt found but not used as logfile does not have atombasis or atomnos
The number of atoms is 32
NBasis is 348
NBsUse is 348
Number of evalues found: 348
Number of orbital symmetries found: 348
To calculate the COOP spectrum, you need Groups.txt and a log file containing a full population analysis

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11Â¥2011-05-06 20:35:28
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gmy1990

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Originally posted by nybz1986lizi at 2011-05-06 20:35:28:
ÎÒÔÚÌáÈ¡¹ìµÀÊý¾Ýʱ³öÏÖÏÂÃæµÄÇé¿ö£º
Starting to analyse the molecular orbitals
Using old output folder
Groups.txt found but not used as logfile does not have atombasis or atomnos
The number o ...

ÊÇÄãµÄgroup.txtÎļþδ±»Ê¶±ð£¬¸ñʽÓÐÎÊÌâÂð£¿ÎÒ·¢¹ýÒ»¸öÌû×Ó£¬ÊǹØÓÚÓÃgausssum×öͼµÄ£¬Äã¿ÉÒÔÈ¥¿´Ï£¬http://muchong.com/bbs/viewthread.php?tid=3129160
12Â¥2011-05-06 20:39:05
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nybz1986lizi

Ìú³æ (СÓÐÃûÆø)

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Originally posted by gmy1990 at 2011-05-06 20:39:05:
ÊÇÄãµÄgroup.txtÎļþδ±»Ê¶±ð£¬¸ñʽÓÐÎÊÌâÂð£¿ÎÒ·¢¹ýÒ»¸öÌû×Ó£¬ÊǹØÓÚÓÃgausssum×öͼµÄ£¬Äã¿ÉÒÔÈ¥¿´Ï£¬http://muchong.com/bbs/viewthread.php?tid=3129160

ÎÒÕÕÄãµÄ˵Ã÷¼ì²éÁËgroup.txt ûÓпÕÐУ¡½á¹û»¹ÊdzöÏÖÄǸöÎÊÌ⣡ÎÒÓõÄÊä³öÎļþÊÇtest.outÄѵÀÊÇÒ»¶¨Òª½«Æäת»»Îªtest.log?  Âé·³ÄãÁË£¡
13Â¥2011-05-06 21:04:18
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gmy1990

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Originally posted by nybz1986lizi at 2011-05-06 21:04:18:
ÎÒÕÕÄãµÄ˵Ã÷¼ì²éÁËgroup.txt ûÓпÕÐУ¡½á¹û»¹ÊdzöÏÖÄǸöÎÊÌ⣡ÎÒÓõÄÊä³öÎļþÊÇtest.outÄѵÀÊÇÒ»¶¨Òª½«Æäת»»Îªtest.log?  Âé·³ÄãÁË£¡

³ÌÐòÒÑÌáʾ£¬To calculate the COOP spectrum, you need Groups.txt and log file containing a full population analysis£¬»òÕßÄã¿ÉÒÔÊÔÊÔÓÃÕâ¸öoutÎļþ×öÆäËû·ÖÎö¿´¿É²»¿ÉÒÔ£¬±ÈÈçÏȲ»Òªgroup.txtÎļþ£¬Èç¹û²»ÄÜ·ÖÎöÄǾÍÊÇÄãµÄoutÎļþÓÐÎÊÌ⣬ҪÊÇÄÜ·ÖÎöÄǾÍÊÇÄãµÄgroup.txtÎļþµÄÎÊÌâÁË£¬ÄãÊÔÊÔÏÈ.

[ Last edited by gmy1990 on 2011-5-6 at 21:32 ]
14Â¥2011-05-06 21:31:01
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nybz1986lizi

Ìú³æ (СÓÐÃûÆø)

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Originally posted by gmy1990 at 2011-05-06 21:31:01:
³ÌÐòÒÑÌáʾ£¬To calculate the COOP spectrum, you need Groups.txt and log file containing a full population analysis£¬»òÕßÄã¿ÉÒÔÊÔÊÔÓÃÕâ¸öoutÎļþ×öÆäËû·ÖÎö¿´¿É²»¿ÉÒÔ£¬±ÈÈçÏȲ»Òªgroup.txtÎļþ£¬Èç ...

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15Â¥2011-05-06 21:57:14
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474490965

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2Â¥: Originally posted by gmy1990 at 2011-05-03 14:42:49
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