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Re^9: linear dependence and gradient out of range errors

sanya
sanya@photonics.ru


In the future, the best way to avoid misprints is to make a basis file BASIS.LIB and use $BASIS gbasis=<'basis_set_name'> extfil=.t. $END

BASIS.LIB for your system should be the following:

LANL2DZ basis set
$DATA
PD LANL2DZ
S   3
 1      2.7870000             -1.6102393        
 2      1.9650000              1.8489842        
 3      0.6243000              0.6037492        
S   4
 1      2.7870000              1.3540775        
 2      1.9650000             -1.6780848        
 3      0.6243000             -0.8559381        
 4      0.1496000              1.0200299        
S   1
 1      0.0436000              1.0000000        
P   3
 1      5.9990000             -0.1034910        
 2      1.4430000              0.7456952        
 3      0.5264000              0.3656494        
P   2
 1      0.7368000              0.0763285        
 2      0.0899000              0.9740065        
P   1
 1      0.0262000              1.0000000        
D   3
 1      6.0910000              0.0376146        
 2      1.7190000              0.5200479        
 3      0.6056000              0.5706071        
D   1
 1      0.1883000              1.0000000  

C  LANL2DZ
N31        6
D   1
 1       0.800000000         1.0000000000

H  LANL2DZ
N31        6
S   1
 1       0.0360000           1.0000000        
P   1
 1       1.1000000000        1.000000000

$END

You may add other atoms if necessary. Copy BASIS.LIB to the same location as *.inp and run FireFly as usually. And don't forget to perform check run first :)


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