orca中怎么对U原子定义SDD基组？

dmg123 · 发表于 Post on 2018-7-30 10:02:16

我想问一下各位同仁在ORCA 4.0.1中怎么对 U 原子定义SDD基组

sobereva · 发表于 Post on 2018-7-30 10:49:19

注意求助帖应当在帖子标题明确体现出提问、求助（见http://bbs.keinsci.com/thread-9348-1-1.html），给你改了

柒月小鱼 · 发表于 Post on 2018-7-30 11:28:50

%basis NewECP U "SDD" end

dmg123 · 发表于 Post on 2018-7-30 12:18:31

sobereva 发表于 2018-7-30 10:49
注意求助帖应当在帖子标题明确体现出提问、求助（见http://bbs.keinsci.com/thread-9348-1-1.html），给你 ...

谢谢sob老师

dmg123 · 发表于 Post on 2018-7-30 12:25:02

柒月小鱼发表于 2018-7-30 11:28
%basis NewECP U "SDD" end

老师，我这么写：
%basis NewECP U "SDD" end
      NewGTO O "aug-cc-pVTZ" end
      NewGTO C "aug-cc-pVTZ" end
end
然后有错误：
ECP parameters for U  [SD(60,MWB)] have been obtained from:
  pseudopotential library of the Stuttgart/Cologne group
  http://www.theochem.uni-stuttgart.de/pseudopotentials/

            *****************************************************************
            ** There are no main basis functions on atom number 0 (U ) **
            *****************************************************************
[file orca_main/maininp2.cpp, line 2222]: The basis set was either not assigned or not available for this element - Aborting the run

[file orca_main/maininp2.cpp, line 2222]: The basis set was either not assigned or not available for this element - Aborting the run

孟不获 · 发表于 Post on 2019-10-11 11:34:03

题主解决了吗

chrinide · 发表于 Post on 2019-10-11 11:41:25

没有对应的价电子基组，只有赝势当然不行

需要自定义U的价电子基组

%basis
NewGTO 92
---
your U basis
---
end
end

这样就可以算

13150192762 · 发表于 Post on 5 hour ago

chrinide 发表于 2019-10-11 11:41
没有对应的价电子基组，只有赝势当然不行

需要自定义U的价电子基组

我也遇到同样的问题我定义94  号元素 Pu %basis  end  中 newgto 与  Pu 的 sdd  赝势参数  都写对了然后算的时候提醒我  Pure ECPs not allowed in GTO definition
newgto 94 "sdd"
S 7
1    948.6802700             0.0000900
2       54.7157830             0.0069550
3       35.2962050          -0.0620050
4       24.2905010             0.1449640
5       11.2927920          -0.2418270
6       3.0681880             0.3646010
7       1.5936980             0.1371870
S 7
1    948.6802700          -0.0002970
2       54.7157830          -0.0243420
3       35.2962050             0.2122670
4       24.2905010          -0.4894980
5       11.2927920             0.7979380
6       3.0681880          -1.1133380
7       1.5936980          -0.3754250
S 7
1    948.6802700             0.0004970
2       54.7157830             0.0586090
3       35.2962050          -0.4447490
4       24.2905010             0.9364490
5       11.2927920          -1.3158550
6       3.0681880             1.1328390
7       1.5936980             0.3727500
S 1
1       0.6944740             1.0000000
S 1
1       0.3177070             1.0000000
S 1
1       0.0724270             1.0000000
S 1
1       0.0295480             1.0000000
S 1
1       0.0050000             1.0000000
P 6
1    451.8370400          -0.0020620
2    105.1251900          -0.0114820
3       25.3262620          -0.0308290
4       6.7690460             0.7155240
5       5.7127970          -0.8065390
6       2.4639650          -0.4680630
P 6
1    451.8370400          -0.0029490
2    105.1251900          -0.0149530
3       25.3262620          -0.0501300
4       6.7690460             1.0068580
5       5.7127970          -0.9841680
6       2.4639650          -0.7396360
P 1
1       1.1565570             1.0000000
P 1
1       0.6475580             1.0000000
P 1
1       0.3002470             1.0000000
P 1
1       0.1232180             1.0000000
P 1
1       0.0050000             1.0000000
D 6
1       37.4064340          -0.0095580
2       6.9380820             0.3260240
3       5.5058170          -0.5102190
4       2.5302880          -0.5404430
5       1.3031880          -0.2815920
6       0.6515210          -0.0645680
D 6
1       37.4064340          -0.0031920
2       6.9380820             0.1121370
3       5.5058170          -0.1901670
4       2.5302880          -0.1932440
5       1.3031880          -0.0438890
6       0.6515210             0.2241060
D 1
1       0.3012460             1.0000000
D 1
1       0.1314580             1.0000000
D 1
1       0.0530280             1.0000000
D 1
1       0.0100000             1.0000000
F 5
1       43.1713800             0.0035360
2       14.2774240             0.0207010
3       4.8820620             0.1843890
4       2.3211950             0.3811120
5       1.0680390             0.3860880
F 1
1       0.4680610             1.0000000
F 1
1       0.1879530             1.0000000
F 1
1       0.0500000             1.0000000
end

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[ORCA] orca中怎么对U原子定义SDD基组？