This seems to be a very peculiar, and I'm surprised nobody has seen this before. This may be an issue of spherical vs cartesian. We will look at this and trace down the issue.
Bert
[QUOTE=Qjklw2012 Nov 17th 5:31 am]I tried to run NWChem using basis set from Clarkson University Relativistic Effective Potential Database
, the output said "there is an eror in the specified basis set. Mismatch of integral count in ecp_hessian 99".
Here is the input.
start NiPbCO3_anion_quartet_b3lyp_crenbl
echo
Memory 4 GB
charge -1
geometry autosym units angstrom
Ni -0.00000000 0.00000000 -1.55299246
C -0.00000000 1.78094973 -1.70785373
C 1.54234771 -0.89047486 -1.70785373
C -1.54234771 -0.89047486 -1.70785373
O -0.00000000 2.93046609 -1.80922080
O -2.53785808 -1.46523305 -1.80922080
O 2.53785808 -1.46523305 -1.80922080
Pb -0.00000000 0.00000000 1.43471287
end
basis "ao basis" cartesian print
C s
4.362 1.0
C s
0.4366 1.0
C s
0.1723 1.0
C s
0.08716 1.0
C p
6.787 1.0
C p
1.497 1.0
C p
0.4297 1.0
C p
0.1286 1.0
O s
8.6570 1.0
O s
0.8692 1.0
O s
0.3994 1.0
O s
0.1978 1.0
O p
13.34 1.00
O p
3.016 1.0
O p
0.8489 1.0
O p
0.2371 1.0
Ni s
59.26 1.0
Ni s
20.37 1.0
Ni s
8.594 1.0
Ni s
2.394 1.0
Ni s
0.9182 1.0
Ni s
0.1302 1.0
Ni s
0.04639 1.0
Ni p
53.17 1.0
Ni p
22.39 1.0
Ni p
9.928 1.0
Ni p
4.116 1.0
Ni p
1.710 1.0
Ni p
0.6725 1.0
Ni d
48.94 1.0
Ni d
13.72 1.0
Ni d
4.640 1.0
Ni d
1.574 1.0
Ni d
0.4864 1.0
Ni d
0.1316 1.0
Pb s
1.3701 1.0
Pb s
0.8519 1.0
Pb s
0.4166 1.0
Pb s
0.1479 1.0
Pb s
0.0605 1.0
Pb p
4.8296 1.0
Pb p
0.6014 1.0
Pb p
0.3440 1.0
Pb p
0.1212 1.0
Pb p
0.0460 1.0
Pb d
9.3673 1.0
Pb d
1.8222 1.0
Pb d
0.8320 1.0
Pb d
0.3938 1.0
Pb d
0.1734 1.0
Pb d
0.0450 1.0
END
ECP print
C nelec 2
C ul
2 5.352800 -0.559313
2 18.066800 -4.074550
1 51.615900 -1.434846
C s
2 3.819100 -47.098215
2 4.173200 71.589258
1 6.270700 -4.675364
0 12.211200 3.037970
O nelec 2
O ul
2 10.028600 -0.798420
2 34.198000 -5.766847
1 100.003900 -1.486456
O s
2 2.247900 11.216304
2 2.404900 -16.344477
1 4.374000 1.042944
0 2.189200 2.193891
Ni nelec 10
Ni ul
2 14.882800 -4.438070
2 45.522000 -32.098072
2 155.595900 -84.096072
1 571.420200 -9.794457
Ni s
2 3.395000 -48.543110
2 4.345300 106.501105
2 6.150200 -202.672719
2 8.677300 218.644477
1 2.487500 7.880363
0 31.874400 3.171606
Ni p
2 4.042600 54.267602
2 1.780500 1.342317
2 5.532100 -121.264700
2 7.916900 154.697624
1 2.224400 -6.764236
0 30.322700 5.445407
Pb nelec 68
Pb ul
2 1.305800 -1.453792
2 3.128400 -12.677284
2 9.255100 -51.687993
2 23.063700 -136.880727
2 79.272900 -369.916103
1 253.830600 -54.614387
Pb s
2 1.062500 47.011568
2 1.220000 -150.280353
2 1.592200 296.721912
2 2.253500 -329.094800
2 3.333000 294.298285
2 4.800900 -129.212176
1 7.994100 57.000569
0 28.337500 6.334060
Pb p
2 0.584400 5.428823
2 0.824800 -55.369498
2 1.059400 155.102327
2 1.457400 -181.358791
2 1.951000 120.056170
2 7.818200 90.856500
1 16.135400 55.171827
0 42.822500 5.609916
Pb d
2 0.498400 -0.188154
2 1.641100 -29.672622
2 1.989800 87.248523
2 2.725000 -153.771260
2 4.033000 256.456261
2 5.825200 -168.929495
1 9.520300 65.025905
0 44.422300 6.776294
Pb f
2 0.964600 -32.728402
2 1.112200 105.855655
2 1.456800 -218.511396
2 2.103100 337.182341
2 3.186900 -287.691706
2 4.836100 219.622053
1 15.069200 76.835774
0 50.966900 8.684802
END
SO print
C ul
2 5.352800 0.002124
2 18.066800 -0.002800
1 51.615900 0.014201
O ul
2 10.028600 0.007783
2 34.198000 -0.006240
1 100.003900 0.036949
Ni ul
2 14.882800 0.050171
2 45.522000 0.233592
2 155.595900 1.484437
1 571.420200 1.353811
Ni p
2 4.042600 3.634658
2 1.780500 0.221663
2 5.532100 -4.681761
2 7.916900 4.987844
1 2.224400 -0.795442
0 30.322700 0.027092
Pb ul
2 1.305800 -0.043570
2 3.128400 0.121483
2 9.255100 -0.272125
2 23.063700 1.142654
2 79.272900 0.519106
1 253.830600 3.491015
Pb p
2 0.584400 0.241215
2 0.824800 -4.517451
2 1.059400 18.476583
2 1.457400 -25.542129
2 1.951000 9.054347
2 7.818200 -7.275813
1 16.135400 -0.531209
0 42.822500 -0.137428
Pb d
2 0.498400 -0.116338
2 1.641100 9.504609
2 1.989800 -22.196965
2 2.725000 22.395242
2 4.033000 -9.767153
2 5.825200 -1.674592
1 9.520300 0.153971
0 44.422300 -0.033085
Pb f
2 0.964600 0.475052
2 1.112200 -1.457681
2 1.456800 2.369228
2 2.103100 -2.478909
2 3.186900 1.484956
2 4.836100 -0.471627
1 15.069200 0.033935
0 50.966900 -0.002620
END
dft
mult 4
xc b3lyp
dft
grid fine
convergence energy 1.000000E-06
convergence density 1.000000E-05
convergence gradient 1E-05
iterations 999
direct
mulliken
end
driver
maxiter 300
end
task dft optimize
task dft freq
task sodft
and the output file said:
------------------------------------------------------------------------
Mismatch of integral count in ecp_hessian 99
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
284: task dft freq
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the specified basis set
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:Mismatch of integral count in ecp_hessian:: 99
(rank:0 hostname:compute-0-7.local pid:13020):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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