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лл´ó¼Ò½¨Ò飬ÎÒ×¼±¸Ñ§Ï°linuxÁË£¬¿ÉÊÇlinuxºÃÕÒ£¬gussian for linux È´ºÜÄÑÕÒ ÄÄλ´óÏÀÄÜÌṩһ¸ögussian for linuxÏÂÔØµØÖ·°¡£¬²»Ê¤¸Ðл£¡£¡£¡£¡£¡ =========================================== ÓÃwindows°æµÄgussian 03£¬¼ÆËãÒ»¸öÓÅ»¯½á¹¹£¬¿ÉÊÇÊäÈëºó£¬Ç°Ã滹Õý³£ ¿ÉÊǼ¸·ÖÖÓºó¼ÆËãµ½ S**2> of initial guess= 0.7500 ¾ÍͣסÁË£¬ using the quadractically convergent SCF program cup Ò»Ö±ÔÚ50%£¬µ«ÊǼ¸Ì켸ҹ¶¼Ã»Óнá¹û³öÀ´£¡ ²»ÖªµÀÄÄÀï³öÎÊÌâÁË£¬¼±ËÀÁË Çë°ïÎÒ¿´Ò»Ï£¡ --------------------------------------------------------------------------------------------------- gjfÎļþ£º %mem=512Mb # opt b3lyp scf=(qc,maxcyc=300) geom=connectivity gen pseudo=read Title Card Required 0 2 C 0.12880000 0.09480000 0.12070000 C 0.14480000 -0.00270000 1.57600000 C 1.53550000 -0.08920000 2.00420000 C 2.38050000 -0.05030000 0.81110000 C 1.50710000 0.06210000 -0.35320000 C -0.12700000 -3.30090000 1.27500000 C 1.27290000 -3.47200000 1.69030000 C 2.11330000 -3.45970000 0.47620000 C 1.22930000 -3.25000000 -0.65970000 C -0.14080000 -3.15630000 -0.16780000 Fe 1.06660000 -1.67690000 0.72060000 C 1.71660000 -3.49140000 3.08290000 C 3.20970000 -3.63020000 3.32590000 C 3.89820000 -2.30950000 3.02420000 C 5.41010000 -2.37600000 3.18370000 N 6.08830000 -3.52880000 2.68330000 C 7.47910000 -3.86220000 3.10980000 C 8.14840000 -4.63960000 1.97550000 C 9.61330000 -4.99880000 2.27790000 N 9.73370000 -5.66380000 3.64790000 C 8.93880000 -5.09120000 4.82140000 C 7.51240000 -4.70670000 4.38620000 O 10.68400000 -6.43920000 3.87160000 H 8.02340000 -2.89740000 3.27900000 C 10.50250000 -3.75140000 2.21400000 C 10.08120000 -5.97440000 1.18750000 C 9.67010000 -3.87990000 5.41260000 C 8.81710000 -6.15510000 5.92330000 O 6.06090000 -1.45600000 3.65010000 O 0.93730000 -3.38300000 4.01390000 H 3.61730000 -4.44270000 2.68470000 H 3.40640000 -3.94250000 4.37090000 H 3.50250000 -1.52230000 3.70210000 H 3.60460000 -1.96320000 1.99490000 H 8.11780000 -4.04870000 1.03700000 H 7.57800000 -5.56910000 1.76210000 H 6.91050000 -5.63060000 4.24790000 H 7.03050000 -4.15800000 5.22150000 H 10.23850000 -3.01080000 2.98820000 H 11.56260000 -4.00610000 2.35140000 H 10.40850000 -3.25640000 1.23850000 H 9.94780000 -5.52740000 0.19290000 H 11.14520000 -6.22800000 1.29360000 H 9.51600000 -6.91600000 1.20570000 H 9.79530000 -3.06800000 4.67630000 H 9.11580000 -3.46850000 6.26660000 H 10.67160000 -4.15270000 5.77420000 H 9.79840000 -6.42940000 6.33610000 H 8.20650000 -5.77800000 6.75480000 H 8.34670000 -7.07790000 5.55810000 H 5.49220000 -4.33310000 2.62140000 H -1.02680000 -3.03310000 -0.78390000 H 1.52840000 -3.22070000 -1.70300000 H 3.17870000 -3.66060000 0.42380000 H -0.98810000 -3.32180000 1.93790000 H -0.75470000 0.21520000 -0.49920000 H 1.82800000 0.16700000 -1.38480000 H 3.46490000 -0.00590000 0.79560000 H 1.88240000 -0.09740000 3.03360000 H -0.72300000 0.03920000 2.22740000 1 2 1.5 5 1.5 11 1.0 56 1.0 2 3 1.5 11 1.0 60 1.0 3 4 1.5 11 1.0 59 1.0 4 5 1.5 11 1.0 58 1.0 5 11 1.0 57 1.0 6 7 1.5 10 1.5 55 1.0 11 1.0 7 8 1.5 11 1.0 12 2.0 8 9 1.5 54 1.0 11 1.0 9 10 1.5 11 1.0 53 1.0 10 11 1.0 52 1.0 11 12 13 1.0 30 2.0 13 14 1.0 31 1.0 32 1.0 14 15 1.0 33 1.0 34 1.0 15 16 1.5 29 2.0 16 17 1.0 51 1.0 17 18 1.0 22 1.0 24 1.0 18 19 1.0 35 1.0 36 1.0 19 20 1.0 25 1.0 26 1.0 20 21 1.0 23 1.0 21 22 1.0 27 1.0 28 1.0 22 37 1.0 38 1.0 23 24 25 39 1.0 40 1.0 41 1.0 26 42 1.0 43 1.0 44 1.0 27 45 1.0 46 1.0 47 1.0 28 48 1.0 49 1.0 50 1.0 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 C H N O 0 3-21g* **** Fe 0 LANL2DZ **** Fe 0 LANL2DZ ================================================== ¿ÉÊÇËãµ½ ¡£¡£¡£¡£ Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. ºó£¬¾ÍÔÙÒ²Ëã²»ÏÂÈ¥ÁË£¬outÎļþʼÖÕÖ»ÓÐ70k ÇëÒ»¶¨°ï°ï棬¿´Ò»Ï°¡£¡ [ Last edited by flyskysky on 2009-7-18 at 09:34 ] |
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loovfnd
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lei0736(½ð±Ò+1,VIP+0):лл 7-14 12:06
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2Â¥2009-07-14 12:03:09
flyskysky
Òø³æ (ÕýʽдÊÖ)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
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- Ìû×Ó: 454
- ÔÚÏß: 1.7Сʱ
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ÎÒ֮ǰÓÃqcËãÁËÒ»¸ö¼òµ¥µÄ½á¹¹£¬µ¹Ã»Óз¢ÏÖÎÊÌâ ÄǸÄÓÃʲô±È½ÏºÃÄØ ÎÒÏÖÔÚ°Ñscf=qc È¥µôÁË£¬±ä³É %mem=512Mb # opt b3lyp geom=connectivity gen pseudo=read µ«ÈÔÈ»µ½ÁË The electronic state of the initial guess is 2-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. ¿ªÊ¼²»¶¯£¬ÔÒòÊÇʲô£¬ÎÒ¸ÃÔõô°ìÄØ£¡ [ Last edited by flyskysky on 2009-7-14 at 12:38 ] |

3Â¥2009-07-14 12:08:18
snoopyzhao
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4Â¥2009-07-14 14:09:19
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5Â¥2009-07-14 14:59:02
henuhaog
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6Â¥2009-07-14 15:15:39
szmeng
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7Â¥2009-07-14 15:48:42
flyskysky
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8Â¥2009-07-15 21:34:10
beefly
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9Â¥2009-07-16 01:49:42
Ñ©ÀÇ790
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lei0736(½ð±Ò+2,VIP+0):лл 7-16 12:23
flyskysky(½ð±Ò+1,VIP+0):лл£¡ 7-16 14:49
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