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3Â¥2012-09-14 13:34:21
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lxhlxh052c: ½ð±Ò+20, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, 10 2012-09-15 10:34:33
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# RB3LYP/6-31+G(d) Opt(Tight) Pop=(Minimal,) nosymm Test Õâ¸öÊÇÏÞÖÆÐÔb3lyp·ºº¯6-31+G(d)»ù×é½øÐÐÊÕÁ²¸ß±ê×¼µÄÓÅ»¯Opt(Tight) ½øÐÐ×îСµÄ²¼¾Ö·ÖÎö Pop=(Minimal) £¬Ã»ÓжԳÆÐÔnosymm £¬¹éµµ Test -------------------------------------------------------------- # B3LYP/6-31+G(d) opt=Z-matrix Optcyc=100 pop=full nosymm Test -------------------------------------------------------------- Õâ¸öÊÇÏÞÖÆÐÔb3lyp·ºº¯6-31+G(d)»ù×飬ÓÃÄÚ×ø±ê½øÐÐÓÅ»¯Z-matrix ×î´óÑ»·Îª100£¬Optcyc=100 È«²¿¾Ý·ÖÎöpop=full nosymm ¹éµµ Test ------------------------------------------- # B3LYP/6-31+G(d) Opt=qst2 Freq nosymm Test ------------------------------------------- Õâ¸öÊÇÓÃb3lyp·ºº¯6-31+G(d)»ù×é½øÐÐqst2·½·¨ÓÅ»¯¹ý¶É̬ Opt=qst2 ƵÂÊ·ÖÎöFreq ²»Ê¹ÓöԳÆÐÔ nosymm£¬ ¹éµµTest -------------------------------------------------- # IRC=CALCFC pop=full nosymm rb3lyp/6-31+g(d) test -------------------------------------------------- IRC=CALCFC È«²¼¾Ö·ÖÎöpop=full £¬²»Ê¹ÓöԳÆÐÔnosymm £¬Ê¹ÓñտDzãb3lyp·ºº¯6-31+g(d) »ù×é½øÐÐIRC¼ÆË㣬calcfcÊÇÖ¸Specifies that the force constants be computed at the first point £¬¹éµµ test ÒÔÉϽâÎö²»·Ö¶Ô´í£¬ÇëÂ¥Ö÷½è¼ø£¡ *********************************************** ÒÔÏÂÁ´½Ó¿ÉÒԲ鿴G09ËùÓйؼü´Ê¼°ÆäÑ¡ÏîµÄȨÍþ½âÊÍ¡£ http://www.gaussian.com/g_tech/g_ur/l_keywords09.htm ************************************************ |
2Â¥2012-09-14 13:33:30
lxhlxh052c
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4Â¥2012-09-14 20:17:30
lxhlxh052c
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- ÐÔ±ð: GG
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5Â¥2012-09-15 10:44:55













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