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rex·ÈË

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] molpro ÊäÈëÎļþÖУ¬ÔõôÔÚdo Ñ­»·ÖÐÊä³öÿһ²½µÄmolden Îļþ

Çë½Ì´ó¼Ò£¬ÔÚmolpro ¼ÆËãµÄÊäÈëÎļþÖУ¬ÒªÔõôд²ÅÄܰÑdoÑ­»·µÄÿһ²½¼ÆËãµÄmolden ÎļþÊä³ö£¬Àý×ÓÈçÏÂ

basis=sto-3g
  distance=[1.7555,1.8055,1.8555]
  i=0
  do iB1=1,#distance
  i=i+1
  B1(i)=distance(iB1)
  hf
    put,molden, IB1.molden
   end do
  
---

ÔÚÕâ¸ödo Ñ­»·ÖУ¬put ,molden , ºóÃæµÄÄǸömolden ÎļþÓ¦¸ÃÔõôÃüÃû²ÅÄܰѼü³¤É¨ÃèµÄÿһ²½µÄ¼ÆËãµÄ½á¹ûÊä³öÒ»¸ö¶ÔÓ¦µÄmolden ÎļþÄØ£¿
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shan1

гæ (³õÈëÎÄ̳)

ÇëÎÊ¿ÉÒÔÖ¸µ¼ÎÒ°²×°molproÂð ¸Ð¼¤²»¾¡
2Â¥2016-12-05 20:54:02
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rex·ÈË

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by shan1 at 2016-12-05 20:54:02
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3Â¥2016-12-05 21:36:54
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