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Originally posted by lb1586551 at 2010-09-15 13:16:18:
ÓÃG3B3//B3LYP/6-311++G(3df,3pd)¼ÆË㣬B3LYP/6-311++G(3df,3pd)ÊÇÓÅ»¯½á¹¹µÄ·½·¨ºÍƵÂʼÆË㣬ÔõôÑù²ÅÄÜÖ»ÈÃG3B3ËãÄÜÁ¿£¬ÎÒÊÔÁË£¬ºÃÏñÓÃG3B3¼ÆËãÄÜÁ¿Ê±£¬»¹ÊÇÒªÓÅ»¯ºÍƵÂʼÆËã°¡£¬²»ÖªµÀ¸ÄÔõô°ì

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Assume that the specified checkpoint file contains the results of a Hartree-Fock frequency calculation at the HF/6-31G* optimized structure, and begins the G2 calculation from that point (implies Geom=AllCheck).

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Originally posted by yjcmwgk at 2010-09-15 15:19:37:
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heyo_123(½ð±Ò+1):¹ÄÀø½»Á÷£¡£¡ 2010-09-16 10:45:57
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Originally posted by lb1586551 at 2010-09-15 13:16:18:
ÓÃG3B3//B3LYP/6-311++G(3df,3pd)¼ÆË㣬B3LYP/6-311++G(3df,3pd)ÊÇÓÅ»¯½á¹¹µÄ·½·¨ºÍƵÂʼÆË㣬ÔõôÑù²ÅÄÜÖ»ÈÃG3B3ËãÄÜÁ¿£¬ÎÒÊÔÁË£¬ºÃÏñÓÃG3B3¼ÆËãÄÜÁ¿Ê±£¬»¹ÊÇÒªÓÅ»¯ºÍƵÂʼÆËã°¡£¬²»ÖªµÀ¸ÄÔõô°ì

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