I was trying to do a calculation with ORCA by adding some additional basis functions to the atoms. However, my output file ended up with an error "[file orca_main/maininp2.cpp, line 770]: Error: Number of NGauss expected in AddNewGTOs". I have attached herewith the input file. Kindly please help me to solve this error.

! B3LYP D3 opt freq tightSCF noautostart miniprint nopop

%basis

NewGTO H

S 3

1 34.0613410 0.60251978E-02

2 5.1235746 0.45021094E-01

3 1.1646626 0.20189726

S 1

1 0.32723041 1.0000000

S 1

1 0.10307241 1.0000000

P 1

1 0.8000000 1.0000000

P 1

1 0.95774129632E-01 1.0000000

NewGTO O

S 6

1 27032.3826310 0.21726302465E-03

2 4052.3871392 0.16838662199E-02

3 922.32722710 0.87395616265E-02

4 261.24070989 0.35239968808E-01

5 85.354641351 0.11153519115

6 31.035035245 0.25588953961

S 2

1 12.260860728 0.39768730901

2 4.9987076005 0.24627849430

S 1

1 1.1703108158 1.0000000

S 1

1 0.46474740994 1.0000000

S 1

1 0.18504536357 1.0000000

S 1

1 0.70288026270E-01 1.0000000

P 4

1 63.274954801 0.60685103418E-02

2 14.627049379 0.41912575824E-01

3 4.4501223456 0.16153841088

4 1.5275799647 0.35706951311

P 1

1 0.52935117943 .44794207502

P 1

1 0.17478421270 .24446069663

P 1

1 0.51112745706E-01 1.0000000

D 1

1 2.31400000 1.0000000

D 1

1 0.64500000 1.0000000

D 1

1 0.14696477366 1.0000000

F 1

1 1.42800000 1.0000000

$END

end

%maxcore 2000

%pal nprocs 8 end

* xyz 0 1

O 0.00000000 0.00000000 0.12274546

H -0.00000000 0.78549772 -0.49098186

H -0.00000000 -0.78549772 -0.49098186

*

Similar questions and discussions