Dear NWChem developers and users,
We are currently investigating tin gadolinium clusters and have run into troubles regarding the frequency analysis.
The clusters were previousyl geometry optimized and converged properly, we are thus able to use the movecs files as input for the frequency analysis. However the calculations print the following in the output file:
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d=70,ls=0.0,diis 1 -3766.7449285324 -1.09D+04 9.84D-06 1.60D-06 157.4
1.17D-05 2.25D-06
Grid integrated density: 343.999999006691
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 2 -3766.7449284587 7.37D-08 6.89D-06 1.79D-06 300.8
8.15D-06 2.40D-06
Grid integrated density: 343.999999006660
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 3 -3766.7449283781 8.06D-08 4.56D-07 2.39D-06 444.6
2.82D-06 3.16D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d=70,ls=0.0,diis 4 -3766.7449285428 -1.65D-07 2.14D-07 1.35D-06 587.5
2.43D-07 1.74D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 5 -3766.7449285465 -3.72D-09 1.47D-07 1.34D-06 730.3
1.43D-07 1.73D-06
Grid integrated density: 343.999999006663
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 6 -3766.7449285501 -3.66D-09 3.81D-08 1.33D-06 873.1
7.22D-08 1.73D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 7 -3766.7449285505 -3.62D-10 2.00D-08 1.33D-06 1015.8
2.39D-08 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 8 -3766.7449285506 -7.82D-11 4.14D-09 1.33D-06 1158.5
5.10D-09 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 9 -3766.7449285506 -5.46D-12 1.56D-09 1.33D-06 1301.6
2.00D-09 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 10 -3766.7449285506 -5.46D-12 8.20D-10 1.33D-06 1444.4
1.57D-09 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 11 -3766.7449285506 -1.27D-11 1.23D-10 1.33D-06 1587.1
2.72D-10 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 12 -3766.7449285506 2.55D-11 5.96D-09 1.33D-06 1729.8
1.02D-08 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 13 -3766.7449285506 -3.09D-11 1.71D-09 1.33D-06 1872.6
1.79D-09 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
Singularity in Pulay matrix. Error and Fock matrices removed.
d= 0,ls=0.0,diis 14 -3766.7449285506 3.82D-11 2.90D-09 1.33D-06 2015.3
3.13D-09 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 15 -3766.7449285506 -1.82D-11 1.80D-09 1.33D-06 2158.0
2.81D-09 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 16 -3766.7449285506 -2.36D-11 6.90D-10 1.33D-06 2300.8
6.52D-10 1.72D-06
Grid integrated density: 343.999999006664
Requested integration accuracy: 0.10E-13
d= 0,ls=0.0,diis 17 -3766.7449285506 3.82D-11 4.16D-10 1.33D-06 2443.6
5.13D-10 1.72D-06
From what I read on other posts, this does not seem to be an error per se. However since the calculations do not converge at any point, it is not possible for us to calculate the frequencies.
We tried using heigher grid values similar to the trouble with negative frequencies:
grid lebedev sn 250 16 gd 750 16
We also tried using hartree fock as initial guess. What is the reason for this output? Is there a way to fix this?
Thank you in advance!
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