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zhaoyuling½ð³æ (СÓÐÃûÆø)
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ÎÒ²ÉÓÃmolproÈí¼þ×ösapt¼ÆË㣬¼ÆËãµÄÊÇCl-ºÍH2OµÄÌåϵ£¬ÊäÈëÎļþÈçÏ£º memory,512,m gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8 symmetry,nosym orient,noorient GEOMTERY={ 1,Cl1,,1.14037200,0.00511700,-0.00000800 2,O2,,-2.03398700,-0.08854900,-0.00005100 3,H3,,-2.06024300,0.87963800,0.00009200 4,H4,,-1.05418600,-0.25823100,0.00045100 } basis=tzvp ca=2101.2 cb=2102.2 hf edm=energy dummy,Cl1 {hf; save,$ca} ema=energy sapt;monomerA dummy,O2,H3,H4 {hf; start,atdens; save,$cb} emb=energy sapt;monomerB sapt,SAPT_LEVEL=3;intermol,ca=$ca,cb=$cb,icpks=1 eint_hf=(edm-ema-emb)*1000 mH delta_hf=eint_hf-e1pol-e1ex-e2ind-e2exind eint_sapt=eint_hf+e2disp+e2exdisp ¼ÆËãʱºò±¨´íÊÇ ? Error ? SAPT can not treat open-shell monomers at the moment ? The problem occurs in monomer ÕâÁ½¸öÌåϵ±¾À´¾ÍÊDZտDzãµÄ°É£¬ÎªÊ²Ã´»á³öÏÖÕâÑùµÄ´íÎóÄØ£¬ÈçºÎÐ޸ģ¿Çë¸÷λ´óÏÀ¶à¶àÖ¸½Ì |
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zhaoyuling
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 998.7
- Ìû×Ó: 173
- ÔÚÏß: 78.1Сʱ
- ³æºÅ: 408532
- ×¢²á: 2007-06-21
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
2Â¥2014-05-09 09:08:50
luqing6879
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 8 (Ó×¶ùÔ°)
- ½ð±Ò: 3566
- É¢½ð: 249
- ºì»¨: 3
- Ìû×Ó: 1908
- ÔÚÏß: 808.5Сʱ
- ³æºÅ: 614833
- ×¢²á: 2008-09-28
- רҵ: ÀíÂۺͼÆË㻯ѧ
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gmy1990: ½ð±Ò+2 2014-05-09 15:38:43
gmy1990: ½ð±Ò+2 2014-05-09 15:38:43
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3Â¥2014-05-09 09:43:08
zhaoyuling
½ð³æ (СÓÐÃûÆø)
- Ó¦Öú: 0 (Ó×¶ùÔ°)
- ½ð±Ò: 998.7
- Ìû×Ó: 173
- ÔÚÏß: 78.1Сʱ
- ³æºÅ: 408532
- ×¢²á: 2007-06-21
- ÐÔ±ð: MM
- רҵ: ÀíÂۺͼÆË㻯ѧ
4Â¥2014-05-12 08:46:06
luqing6879
ľ³æ (ÖøÃûдÊÖ)
- Ó¦Öú: 8 (Ó×¶ùÔ°)
- ½ð±Ò: 3566
- É¢½ð: 249
- ºì»¨: 3
- Ìû×Ó: 1908
- ÔÚÏß: 808.5Сʱ
- ³æºÅ: 614833
- ×¢²á: 2008-09-28
- רҵ: ÀíÂۺͼÆË㻯ѧ

5Â¥2014-05-12 10:59:14
bobo335019
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6Â¥2015-05-09 10:35:04
bobo335019
½û³æ (³õÈëÎÄ̳)
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7Â¥2015-09-17 20:16:46














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