BSSE error.
Hao L
Dear all, I am trying to calculate the BSSE energy between AtO+ and H2O but I met the following error:
Caching 1-el integrals
------------------------------------------------------------------------
dft_inpana: negative no. of electrons ? -50
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
209: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
The input file is as follows:
start AtOwater
echo
print low
memory total 2 gb
charge 1
geometry
O 0.00074764 2.57179458 0.00000000
H 0.00524185 3.15415416 0.77281333
H 0.00524185 3.15415416 -0.77281333
At -0.02050556 -0.10390739 0.00000000
O -0.04621993 -2.02857340 0.00000000
end
basis "ao basis" spherical
O library def2-TZVP
H library def2-TZVP
bqO library C def2-TZVP
bqH library H def2-TZVP
bqAt S
3635.9809356 0.12571463494E-03
537.64129823 0.75950883820E-03
91.600030756 0.25790982348E-02
20.200005804 -0.54772187699
16.893873824 0.78417507786
bqAt S
18.177216938 -0.13023627002
7.2317852082 0.96473566747
bqAt S
1.9496199739 1.0000000000
bqAt S
0.99226695236 1.0000000000
bqAt S
0.31957178881 1.0000000000
bqAt S
0.12342539809 1.0000000000
bqAt P
216.81518928 0.16975297090E-03
10.592298115 0.22683755793
7.4596585430 -0.47336848377
bqAt P
8.9484156471 -0.15012953475
5.9694592464 0.27048141788
2.1099088209 0.63671217722
1.0236370373 0.38057472615
bqAt P
0.42186356565 1.0000000000
bqAt P
0.17757132268 1.0000000000
bqAt P
0.69670886939E-01 1.0000000000
bqAt D
70.619633393 0.59974022914E-03
16.212096478 0.93445952839E-02
7.3607401479 -0.70748413897E-01
2.9309052592 0.24037366077
1.6085414823 0.41841372624
0.84194162715 0.32832651044
bqAt D
0.41335677957 1.0000000000
bqAt D
0.17400000000 1.0000000000
bqAt F
1.8000000 1.0000000000
bqAt F
0.3740800 1.0000000
bqAt P
32.0 -0.0005
16.0 -1.0
bqAt P
8.0 -1.0125
4.0 0.7450
bqAt P
2.0 1.0
bqAt D
3.0 1.0
At S
3635.9809356 0.12571463494E-03
537.64129823 0.75950883820E-03
91.600030756 0.25790982348E-02
20.200005804 -0.54772187699
16.893873824 0.78417507786
At S
18.177216938 -0.13023627002
7.2317852082 0.96473566747
At S
1.9496199739 1.0000000000
At S
0.99226695236 1.0000000000
At S
0.31957178881 1.0000000000
At S
0.12342539809 1.0000000000
At P
216.81518928 0.16975297090E-03
10.592298115 0.22683755793
7.4596585430 -0.47336848377
At P
8.9484156471 -0.15012953475
5.9694592464 0.27048141788
2.1099088209 0.63671217722
1.0236370373 0.38057472615
At P
0.42186356565 1.0000000000
At P
0.17757132268 1.0000000000
At P
0.69670886939E-01 1.0000000000
At D
70.619633393 0.59974022914E-03
16.212096478 0.93445952839E-02
7.3607401479 -0.70748413897E-01
2.9309052592 0.24037366077
1.6085414823 0.41841372624
0.84194162715 0.32832651044
At D
0.41335677957 1.0000000000
At D
0.17400000000 1.0000000000
At F
1.8000000 1.0000000000
At F
0.3740800 1.0000000
At P
32.0 -0.0005
16.0 -1.0
At P
8.0 -1.0125
4.0 0.7450
At P
2.0 1.0
At D
3.0 1.0
END
ECP
At nelec 60
At ul
2 1.00000000 0.00000000
At S
2 30.20083200 49.95715800
2 13.61230600 283.21037100
2 8.52934000 62.28105200
At P
2 10.85406500 71.98237100
2 9.46822900 143.90353200
2 7.03111400 4.87175900
2 6.14385800 8.98305900
At D
2 8.31351500 36.36323700
2 7.99896500 54.54897000
2 5.17996600 9.77628500
2 4.94222600 14.26475500
At F
2 5.81216300 19.87019800
2 5.75371500 26.41645200
2 2.51347200 0.99497000
2 2.53626100 1.49070100
At G
2 9.89577800 -22.22320300
2 9.73733400 -26.71547600
2 3.01333100 -0.37304400
2 3.09776300 -0.48594600
bqAt nelec 60
bqAt ul
2 1.00000000 0.00000000
bqAt S
2 30.20083200 49.95715800
2 13.61230600 283.21037100
2 8.52934000 62.28105200
bqAt P
2 10.85406500 71.98237100
2 9.46822900 143.90353200
2 7.03111400 4.87175900
2 6.14385800 8.98305900
bqAt D
2 8.31351500 36.36323700
2 7.99896500 54.54897000
2 5.17996600 9.77628500
2 4.94222600 14.26475500
bqAt F
2 5.81216300 19.87019800
2 5.75371500 26.41645200
2 2.51347200 0.99497000
2 2.53626100 1.49070100
bqAt G
2 9.89577800 -22.22320300
2 9.73733400 -26.71547600
2 3.01333100 -0.37304400
2 3.09776300 -0.48594600
END
dft
xc B3LYP
disp vdw 3
CONVERGENCE energy 1e-8
iterations 200
mult 1
end
bsse
mon H2O 1 2 3
charge 0
mult 1
mon AtO 4 5
charge 1
mult 1
end
task dft energy
I would greatly appreciate if someone could explain this error. I am using NWChem 7.0.0. Thanks.
