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[交流] 【求助】molpro计算自动退出

算了一会就退出来了，.out文件最后部分是这样的
Patch level:    5
**********************************************************************************************************************************

THRESHOLDS:

ZERO =  1.00D-12  ONEINT  =  1.00D-12  TWOINT  =  1.00D-11  PREFAC  =  1.00D-14  LOCALI  =  1.00D-09  EORDER  =  1.00D-04
ENERGY  =  1.00D-08  ETEST =  0.00D+00  EDENS =  0.00D+00  THRDEDEF=  1.00D-06  GRADIENT=  1.00D-02  STEP =  1.00D-03
ORBITAL =  1.00D-05  CIVEC =  1.00D-05  COEFF =  1.00D-04  PRINTCI =  5.00D-02  PUNCHCI =  9.90D+01  OPTGRAD =  3.00D-04
OPTENERG=  1.00D-06  OPTSTEP =  3.00D-04  THRGRAD =  1.00D-10  COMPRESS=  1.00D-11  VARMIN  =  1.00D-07  VARMAX  =  1.00D-03
THRDOUB =  0.00D+00  THRDIV  =  1.00D-05  THRRED  =  1.00D-07  THRPSP  =  1.00D+00  THRDC =  1.00D-10  THRCS =  1.00D-10
THRNRM  =  1.00D-08  THREQ =  0.00D+00  THRDE =  1.00D+00  THRREF  =  1.00D-05  SPARFAC =  1.00D+00  THRDLP  =  1.00D-07
THRDIA  =  1.00D-10  THRDLS  =  1.00D-07  THRGPS  =  0.00D+00  THRKEX  =  0.00D+00  THRDIS  =  2.00D-01  THRVAR  =  1.00D-10
THRLOC  =  1.00D-06  THRGAP  =  1.00D-06  THRLOCT = -1.00D+00  THRGAPT = -1.00D+00  THRORB  =  1.00D-06  THRMLTP =  0.00D+00
THRCPQCI=  1.00D-10  KEXTA =  0.00D+00  THRCOARS=  0.00D+00  SYMTOL  =  1.00D-06  GRADTOL =  1.00D-06  THROVL  =  1.00D-08
THRORTH =  1.00D-08  GRID =  1.00D-06  GRIDMAX =  1.00D-03  DTMAX =  0.00D+00

SETTING GEOMTYP       = XYZ

下面就什么都没有了。高手给解释一下啊  多谢了

[ Last edited by xiaoboy185 on 2009-11-8 at 09:49 ]

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