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Re^3: calculation using aug-cc-pvtz basis set

GrEv
grevgen13@gmail.com


Hi,

yes, the file BASIS.LIB should be in the same directory as the input file.
In your input file there should be:

$basis extfil=.t. $END

In the BASIS.LIB file there should be only the basis. For example,
for aug-cc-pVTZ, for carbon and hydrogen, BASIS.LIB should look the following:

H
S   3
 1     33.8700000              0.0060680        
 2      5.0950000              0.0453080        
 3      1.1590000              0.2028220        
S   1
 1      0.3258000              1.0000000        
S   1
 1      0.1027000              1.0000000        
S   1
 1      0.0252600              1.0000000        
P   1
 1      1.4070000              1.0000000        
P   1
 1      0.3880000              1.0000000        
P   1
 1      0.1020000              1.0000000        
D   1
 1      1.0570000              1.0000000        
D   1
 1      0.2470000              1.0000000        

C
S   8
 1   8236.0000000              0.0005310        
 2   1235.0000000              0.0041080        
 3    280.8000000              0.0210870        
 4     79.2700000              0.0818530        
 5     25.5900000              0.2348170        
 6      8.9970000              0.4344010        
 7      3.3190000              0.3461290        
 8      0.3643000             -0.0089830        
S   8
 1   8236.0000000             -0.0001130        
 2   1235.0000000             -0.0008780        
 3    280.8000000             -0.0045400        
 4     79.2700000             -0.0181330        
 5     25.5900000             -0.0557600        
 6      8.9970000             -0.1268950        
 7      3.3190000             -0.1703520        
 8      0.3643000              0.5986840        
S   1
 1      0.9059000              1.0000000        
S   1
 1      0.1285000              1.0000000        
S   1
 1      0.0440200              1.0000000        
P   3
 1     18.7100000              0.0140310        
 2      4.1330000              0.0868660        
 3      1.2000000              0.2902160        
P   1
 1      0.3827000              1.0000000        
P   1
 1      0.1209000              1.0000000        
P   1
 1      0.0356900              1.0000000        
D   1
 1      1.0970000              1.0000000        
D   1
 1      0.3180000              1.0000000        
D   1
 1      0.1000000              1.0000000        
F   1
 1      0.7610000              1.0000000        
F   1
 1      0.2680000              1.0000000        


Here I assume that you set up the geometry using just the first letter of the element, that is C, H, N etc. There should be neither $DATA nor $END in the BASIS.LIB file.


Best regards,
Evgeniy


On Tue Jan 5 '16 8:57am, Mridula Guin wrote
-------------------------------------------
>Hello Sir,

>Your suggestion also didn't help. Same error is coming. Why it can't open BASIS.LIB file I am wondering. In firefly manual page no-71, it is written that basis.lib file should be in the same directory as the input file. I tried that also, but no success. I am in very bad situation. Please help me to do this work..Your help will be greatly appreciated.
>Regards

>On Mon Jan 4 '16 5:27pm, GrEv wrote
>-----------------------------------
>>Hi,

>>Remove "gbasis=accpvtz" from the line in the input file.
>>Also, it might be that by default the external basis file is to be called BASIS.LIB , that is the capital letters in the file name might be required.

>>On Tue Dec 29 '15 7:48pm, Mridula Guin wrote
>>--------------------------------------------
>>>Hello firefly users,
>>>I can not run calculation using aug-cc-pvtz basis set. I downloaded the external basis set and added the following to the input file
>>>$basis  extfil=.true. gbasis=accpvtz $end
>>>Its showing fatal error in opening the basis.lib file. Please help me to solve this problem.
>>>P.S. I am running calculation from gabedit.

>>>Thanks and Regards,


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