-1
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I have to use the LANL2DZpd basis set. It can be obtained from EMSL Basis Set Exchange.

But trying to calculate simple Me2Se molecule :

%chk=test.chk
%NProcShared=12 
%mem=64300MB
# B3lyp/gen pseudo=read opt freq scale=0.9806 Freq NMR=GIAO  pop=(Full)

 Me2Se

0  1
6        0.000000000      1.497766000     -0.847272000
34       0.000000000      0.000000000      0.488258000
6        0.000000000     -1.497766000     -0.847272000
1        0.000000000      2.433261000     -0.280015000
1        0.898342000      1.445398000     -1.468371000
1       -0.898342000      1.445398000     -1.468371000
1        0.000000000     -2.433261000     -0.280015000
1       -0.898342000     -1.445398000     -1.468371000
1        0.898342000     -1.445398000     -1.468371000

H     0 
S   3   1.00
     19.2384000              0.0328280        
      2.8987000              0.2312040        
      0.6535000              0.8172260        
S   1   1.00
      0.1776000              1.0000000        
S   1   1.00
      0.0498000              1.0000000        
P   1   1.00
      0.3560000              1.0000000        
****
C     0 
S   7   1.00
   4233.0000000              0.0012200        
    634.9000000              0.0093420        
    146.1000000              0.0454520        
     42.5000000              0.1546570        
     14.1900000              0.3588660        
      5.1480000              0.4386320        
      1.9670000              0.1459180        
S   2   1.00
      5.1480000             -0.1683670        
      0.4962000              1.0600910        
S   1   1.00
      0.1533000              1.0000000        
P   4   1.00
     18.1600000              0.0185390        
      3.9860000              0.1154360        
      1.1430000              0.3861880        
      0.3594000              0.6401140        
P   1   1.00
      0.1146000              1.0000000        
P   1   1.00
      0.0311000              1.0000000        
D   1   1.00
      0.5870000              1.0000000        
****
Se     0 
S   2   1.00
      1.0330000             -3.3224095        
      0.6521000              3.6003462        
S   1   1.00
      0.1660000              1.0000000        
P   2   1.00
      2.3660000             -0.1185522        
      0.3833000              1.0414320        
P   1   1.00
      0.1186000              1.0000000        
P   1   1.00
      0.0328000              1.0000000        
D   1   1.00
      0.3630000              1.0000000        
****
! Elements                             References
! --------                             ----------
! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
! 



SE     0
SE-ECP     3     28
f-ul potential
  5
1    433.1931336            -28.0000000        
2     83.8952157           -214.3841762        
2     18.5839139            -65.6918782        
2      5.3955286            -24.6153932        
2      1.7474326             -2.4481497        
s-ul potential
  5
0    202.8986193              3.0000000        
1     78.3820487             62.0295390        
2     35.0753037            258.8555984        
2     10.8769543            118.7800153        
2      2.8005941             38.2355279        
p-ul potential
  5
0     44.3011875              5.0000000        
1     20.3874206             24.7973458        
2     23.1889948             63.7575640        
2      7.9777664             79.0512831        
2      2.2988146             22.9520183        
d-ul potential
  5
0     73.3628263              3.0000000        
1     48.3835618             22.4705907        
2     25.6297211            140.5492887        
2      7.1705822             63.5781835        
2      1.3639538              7.0753614   

I get geometry like this:

C        0.000000000      0.717597000     -0.898755000
Se       0.000000000      0.000000000     -0.628062000
C        0.000000000     -0.717597000     -0.898755000
H        0.000000000     -0.012348000     -0.279085000
H        0.743639000      1.161241000     -1.164015000
H       -0.743639000      1.161241000     -1.164015000
H        0.000000000      0.012348000     -0.279085000
H       -0.743639000     -1.161241000     -1.164015000
H        0.743639000     -1.161241000     -1.164015000]

What I am doing wrong and how it can be fixed?

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closed as unclear what you're asking by Christian Clason, James, nicoguaro, Paul Dec 30 '15 at 17:37

Please clarify your specific problem or add additional details to highlight exactly what you need. As it's currently written, it’s hard to tell exactly what you're asking. See the How to Ask page for help clarifying this question. If this question can be reworded to fit the rules in the help center, please edit the question.

  • $\begingroup$ It is not clear at all what you want to do or what is wrong. Please provide significantly more detail. $\endgroup$ – Jeff Dec 29 '15 at 4:29
  • $\begingroup$ @Jeff I have figured out how to use it. $\endgroup$ – XuMuK Dec 29 '15 at 13:54
  • $\begingroup$ I'm voting to close this question because neither it nor its answer is likely to be of any help to other people (unless both question and answer are significantly expanded upon, which I'd encourage the OP to do). $\endgroup$ – Christian Clason Dec 29 '15 at 16:49
  • $\begingroup$ @ChristianClason Yes, question is closed, I have found how to solve my problem from another source. $\endgroup$ – XuMuK Jan 5 '16 at 16:07
0
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# B3lyp/LANL2DZ extrabasis opt freq Freq NMR=GIAO pop=(Full)

1 0

Z/matrix-XYZ

Se 0
D 1 1.00
0.3630000 1.0000000
****

This is the use of extrabasis

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