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H1 -0.083712 -4.375053 0.000121 H2 -6.168093 1.010353 -0.000463 H3 -3.070970 4.482659 0.000054 H4 1.526474 3.567105 0.000599 H5 -4.697097 -3.438159 -0.000350 End of basis >>> Set maxiter 500 >>> Do while &SEWARD &RASSCF Spin= 2; nActEl= 15 0 0;Inactive= 21 ; Ras2= 13 CiRoot= 3 3 1 Rlxroot= 2 &MCLR Iter = 1000 &SLAPAF &END >>>EndDo &CASPT2; Multistat =1 1; shift= 0.3 ÕâÊÇÊäÈëÎļþ Ç°ÃæÊÇ»ù×éºÍ±ðµÄһЩÔ×Ó Êä³öÎļþûÓб¨´í£¬µ«ÊdzöÏÖÁËÎÊÌ⣬ûÓÐÕý³£½áÊø£¬ÔÎÄΪΪ£º ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() MOLCAS executing module MCLR with 8000 MB of memory at 20:16:08 Wed Jul 2 2014 ()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()() Ordinary integral handling No .RLXPT2 or MCKINT , I hope that is OK Seward mode is assumed, reading perturbation from ONEINT OrdInt status: non-squared ¡¡¡¡ --- Stop Module: mclr at Tue Jun 24 10:01:42 2014 /rc= 10 (Unknown) --- --- Module mclr spent 1 day and 0 hours Non-zero return code - check program input/output --- Stop Module: auto at Tue Jun 24 10:01:42 2014 /rc= 10 (Unknown) --- --- Module auto spent 2 days and 4 hours --- Stop Module: auto at Tue Jun 24 10:01:42 2014 /rc= 10 (Unknown) --- --- Module auto spent 2 days and 4 hours Çó´óÉñÖªµÀÕâÊÇʲôÎÊÌ⣬Ӧ¸ÃÔõô½â¾ö£¿Íò·Ö¸Ðл |
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Non-zero return code - check program input/output --- Stop Module: auto at Mon Apr 20 07:49:24 2015 /rc= _IO_ERROR_WRITE_ --- --- Module auto spent 9 hours and 53 minutes Çó½ÌÂ¥Ö÷µ±³õÕâ¸öÎÊÌâÊÇÔõô½â¾öµÄ°¡£¿£¿ÎÒÏÖÔÚ¸Õ¸Õ½Ó´¥molcas£¬Ò²Óöµ½ÁËͬÑùµÄÎÊÌ⣬²é×ÊÁÏҲûÄܽâ¾ö£¬ÄÜÏëÄúÇë½ÌÒ»ÏÂÂð£¬Ð»Ð»£¡ |
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2Â¥2014-09-07 11:10:44
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