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标题: 关于Pt的高斯计算 [打印本页]

作者
Author: mmjjmmjj 时间: 2015-11-4 20:29
标题: 关于Pt的高斯计算
请教下：目前我用高斯09算单重态Pt的中性原子，（B3lyp/aug_pVTZ），在用stable=opt检查时，link508的错误就一直出现，不论我用什么scf=qc，sd，小基组算后换大基组等各种方法。
大家有处理这个问题的解吗？在线等。。
谢谢！

作者
Author: sobereva 时间: 2015-11-4 22:19
最好贴出输入输出文件，否则不好判断

作者
Author: mmjjmmjj 时间: 2015-11-5 09:22

sobereva 发表于 2015-11-4 22:19
最好贴出输入输出文件，否则不好判断

好的。
ILin= 3 X=2.121D-01 Y=-1.194116648646D+02 DE= 8.29D-02
ILin= 4 X=1.500D-01 Y=-1.194113045420D+02 DE= 8.32D-02
ILin= 5 X=1.061D-01 Y=-1.194109693646D+02 DE= 8.36D-02
ILin= 6 X=7.500D-02 Y=-1.194106920407D+02 DE= 8.38D-02
ILin= 7 X=5.303D-02 Y=-1.194104757412D+02 DE= 8.40D-02
ILin= 8 X=3.750D-02 Y=-1.194103126783D+02 DE= 8.42D-02
ILin= 9 X=2.652D-02 Y=-1.194101923121D+02 DE= 8.43D-02
ILin=10 X=1.875D-02 Y=-1.194101046667D+02 DE= 8.44D-02
ILin=11 X=1.326D-02 Y=-1.194100414247D+02 DE= 8.45D-02
ILin=12 X=9.375D-03 Y=-1.194099960719D+02 DE= 8.45D-02
ILin=13 X=6.629D-03 Y=-1.194099636856D+02 DE= 8.46D-02
ILin=14 X=4.687D-03 Y=-1.194099406264D+02 DE= 8.46D-02
ILin=15 X=3.315D-03 Y=-1.194099242418D+02 DE= 8.46D-02
ILin=16 X=2.344D-03 Y=-1.194099126165D+02 DE= 8.46D-02
The polynomial fit failed.  Using point  1.
A contracting polynomial of degree 16 produced  0.0000
Search did not lower the energy significantly.
No lower point found -- switch to steepest descent.
ILin= 1 X=0.000D+00 Y=-1.194945199966D+02 DE= 0.00D+00
ILin= 2 X=3.000D-01 Y=-1.194112689232D+02 DE= 8.33D-02
ILin= 3 X=2.121D-01 Y=-1.194115046391D+02 DE= 8.30D-02
ILin= 4 X=1.500D-01 Y=-1.194113508101D+02 DE= 8.32D-02
ILin= 5 X=1.061D-01 Y=-1.194110817121D+02 DE= 8.34D-02
ILin= 6 X=7.500D-02 Y=-1.194108112442D+02 DE= 8.37D-02
ILin= 7 X=5.303D-02 Y=-1.194105798928D+02 DE= 8.39D-02
ILin= 8 X=3.750D-02 Y=-1.194103962489D+02 DE= 8.41D-02
ILin= 9 X=2.652D-02 Y=-1.194102563652D+02 DE= 8.43D-02
   ILin=10 X=1.875D-02 Y=-1.194101524382D+02 DE= 8.44D-02
   ILin=11 X=1.326D-02 Y=-1.194100764435D+02 DE= 8.44D-02
   ILin=12 X=9.375D-03 Y=-1.194100214534D+02 DE= 8.45D-02
   ILin=13 X=6.629D-03 Y=-1.194099819427D+02 DE= 8.45D-02
   ILin=14 X=4.687D-03 Y=-1.194099536910D+02 DE= 8.46D-02
   ILin=15 X=3.315D-03 Y=-1.194099335573D+02 DE= 8.46D-02
   ILin=16 X=2.344D-03 Y=-1.194099192423D+02 DE= 8.46D-02
The polynomial fit failed.  Using point  1.
   A contracting polynomial of degree 16 produced  0.0000
Search did not lower the energy significantly.
   ILin= 1 X=0.000D+00 Y=-1.194945199966D+02 DE= 0.00D+00
   ILin= 2 X=3.000D-01 Y=-1.191478677082D+02 DE= 3.47D-01
   ILin= 3 X=2.121D-01 Y=-1.192875699260D+02 DE= 2.07D-01
   ILin= 4 X=1.500D-01 Y=-1.193551157736D+02 DE= 1.39D-01
   ILin= 5 X=1.061D-01 Y=-1.193870877901D+02 DE= 1.07D-01
   ILin= 6 X=7.500D-02 Y=-1.194017511514D+02 DE= 9.28D-02
   ILin= 7 X=5.303D-02 Y=-1.194081330134D+02 DE= 8.64D-02
   ILin= 8 X=3.750D-02 Y=-1.194106478852D+02 DE= 8.39D-02
   ILin= 9 X=2.652D-02 Y=-1.194114258860D+02 DE= 8.31D-02
   ILin=10 X=1.875D-02 Y=-1.194114754284D+02 DE= 8.30D-02
   ILin=11 X=1.326D-02 Y=-1.194112600200D+02 DE= 8.33D-02
   ILin=12 X=9.375D-03 Y=-1.194109824344D+02 DE= 8.35D-02
   ILin=13 X=6.629D-03 Y=-1.194107235006D+02 DE= 8.38D-02
   ILin=14 X=4.687D-03 Y=-1.194105090755D+02 DE= 8.40D-02
   ILin=15 X=3.315D-03 Y=-1.194103417864D+02 DE= 8.42D-02
ILin=16 X=2.344D-03 Y=-1.194102156607D+02 DE= 8.43D-02
The polynomial fit failed.  Using point  1.
   A contracting polynomial of degree 16 produced  0.0000
Search did not lower the energy significantly.
   ILin= 1 X=0.000D+00 Y=-1.194945199966D+02 DE= 0.00D+00
   ILin= 2 X=3.000D-01 Y=-1.194103016300D+02 DE= 8.42D-02
   ILin= 3 X=2.121D-01 Y=-1.194101858493D+02 DE= 8.43D-02
   ILin= 4 X=1.500D-01 Y=-1.194101007707D+02 DE= 8.44D-02
   ILin= 5 X=1.061D-01 Y=-1.194100390064D+02 DE= 8.45D-02
   ILin= 6 X=7.500D-02 Y=-1.194099945301D+02 DE= 8.45D-02
   ILin= 7 X=5.303D-02 Y=-1.194099626794D+02 DE= 8.46D-02
   ILin= 8 X=3.750D-02 Y=-1.194099399569D+02 DE= 8.46D-02
   ILin= 9 X=2.652D-02 Y=-1.194099237894D+02 DE= 8.46D-02
   ILin=10 X=1.875D-02 Y=-1.194099123071D+02 DE= 8.46D-02
   ILin=11 X=1.326D-02 Y=-1.194099041629D+02 DE= 8.46D-02
   ILin=12 X=9.375D-03 Y=-1.194098983914D+02 DE= 8.46D-02
   ILin=13 X=6.629D-03 Y=-1.194098943042D+02 DE= 8.46D-02
   ILin=14 X=4.687D-03 Y=-1.194098914109D+02 DE= 8.46D-02
   ILin=15 X=3.315D-03 Y=-1.194098893635D+02 DE= 8.46D-02
   ILin=16 X=2.344D-03 Y=-1.194098879149D+02 DE= 8.46D-02
The polynomial fit failed.  Using point  1.
   A contracting polynomial of degree 16 produced  0.0000
Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /home/soft/g09/l508.exe at Thu Nov  5 12:02:33 2015.
Job cpu time:  0 days  0 hours 42 minutes 22.5 seconds.
File lengths (MBytes):  RWF=    18 Int=    0 D2E=    0 Chk=    2 Scr=    1

作者
Author: sobereva 时间: 2015-11-5 10:38
不是贴这个，是直接把输入输出文件当附件发上来

作者
Author: mmjjmmjj 时间: 2015-11-5 10:48
好的

作者
Author: mmjjmmjj 时间: 2015-11-5 10:48

sobereva 发表于 2015-11-5 10:38
不是贴这个，是直接把输入输出文件当附件发上来

已贴~

作者
Author: sobereva 时间: 2015-11-5 10:54
换个新版本，你用的A.01太老，我这里G09 D.01完全没问题
输入文件

%chk=C:\gtest\1.chk
#p b3lyp/lanl2dz stable=opt

Title Card Required

0 1
pt

输出文件：
(, 下载次数 Times of downloads: 8)

作者
Author: mmjjmmjj 时间: 2015-11-5 11:02

sobereva 发表于 2015-11-5 10:54
换个新版本，你用的A.01太老，我这里G09 D.01完全没问题
输入文件

但这种是不是涉及版权问题？还是说我自己算的时候可以用D版本，但是发文章时还用A版本。这种方法行吗？嘿嘿

作者
Author: sobereva 时间: 2015-11-5 11:07

mmjjmmjj 发表于 2015-11-5 11:02
但这种是不是涉及版权问题？还是说我自己算的时候可以用D版本，但是发文章时还用A版本。这种方法行吗？嘿 ...

就别提具体修订版了

作者
Author: beefly 时间: 2015-11-5 15:54
你这种输入得到的是Pt的第二单重激发态 (5d10)1S。应该改用UDFT方法，通过交换轨道才能得到第一单重激发态 (5d9 6s1)1D

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