TURBOMOLE Users Forum
TURBOMOLE Modules => Ridft, Rdgrad, Dscf, Grad => Topic started by: mpjohans on March 04, 2008, 12:16:56 PM
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Hello All!
I'm having problems with a dscf Hartree-Fock run on biphenyl with Jensen's uncontracted aug-pc-4 basis set ([19s12p7d4f3g2h] for C and [12s7p4d3f2g] for H). Usually, the first iteration is OK, but after that the SCF goes crazy. I've tried to play around with $scftol and $scfdamp, to no avail.
Are there any other general tuning parameters one could try to get dscf well-behaved? The Hückel starting guess is as good or bad as usually, so that shouldn't be the cause of the problems. I'm running in parallel if it makes a difference. Below a typical failure after the first iteration; with some combinations of $scftol/$scfdamp, a few more iterations are sane.
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
1 -458.77078360653 -1794.5079179 735.01061090 0.000D+00 0.864D-12
rdiag: n=746, sequential Div&Con
rdiag: n=746, sequential Div&Con
irrep b2 : virtual orbitals shifted by 18.31413
rdiag: n=716, sequential Div&Con
max. resid. norm for Fia-block= 7.039D+00 for orbital 3a
max. resid. fock norm = 2.224D+05 for orbital 343a
irrep b3 : virtual orbitals shifted by 11.94400
rdiag: n=716, sequential Div&Con
Delta Eig. = **************** eV
current damping : 0.650
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
2 -5901851365.7466 -1733.6085875 -5901850232.9 0.167D+13 0.109D-12
Any help with this would be appreciated. Smaller basis sets, like pc-4 or aug-pc-3 run smoothly.
Have a nice day,
Mikael J.
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It seems strange that the HF code should not work for this. Did you check if the basis set is provided in the corrected format? If any "tunig" parameter might helpt then the integral threshold $scftol (see manual for details).
Christof
PS: If this doesn't work, you should consider to submit the problem to the helpdesk (COSMOLogic).
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Thanks, I'll send it to the helpdesk. The basis set format is OK in my eyes. I've tried $scftol down to 1.d-17, without luck. As seen from the original message, it is the 2-el energy that goes crazy. If it's a problem with the evaluation itself or the orbital changes between the cycles I don't know. If the latter, perhaps some DIIS options could help, too?
I'm attaching an excerpt from another slightly more succesful run below. Before it flips out, the orbital shifts get ridiculous, and so:
current damping : 48.750
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
10 -459.35806020972 -1796.2372671 737.09237064 0.179D+05 0.126D-15
Norm of current diis error: 17.546
rdiag: n=746, sequential Div&Con
rdiag: n=746, sequential Div&Con
rdiag: n=716, sequential Div&Con
max. resid. norm for Fia-block= 2.385D-01 for orbital 5b1
max. resid. fock norm = 4.461D+01 for orbital 10b2
irrep b3 : virtual orbitals shifted by 89.26820
rdiag: n=716, sequential Div&Con
mo-orthogonalization: Cholesky decomposition
Delta Eig. = **************** eV
current damping : 48.800
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
11 -137554455.98691 -1773.9096748 -137553281.86 0.179D+05 0.100D-14
Norm of current diis error: 280.03
irrep a : virtual orbitals shifted by 151.39047
rdiag: n=746, sequential Div&Con
irrep b1 : virtual orbitals shifted by 74.36259
rdiag: n=746, sequential Div&Con
irrep b2 : virtual orbitals shifted by 235.67530
rdiag: n=716, sequential Div&Con
max. resid. norm for Fia-block= 2.856D+03 for orbital 8b3
max. resid. fock norm = 6.026D+03 for orbital 10b2
irrep b3 : virtual orbitals shifted by 8300.82825
rdiag: n=716, sequential Div&Con
Delta Eig. = **************** eV
current damping : 48.850
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
12 877004783.57657 -1613.1501465 877005796.94 0.639D+12 0.942D-15
MJ
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I am also having the same problem with HF/def2-QZVPPD. I have used this on small molecules which ran just okay, but for a large system I am getting this error.
current damping : 0.550
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
11 -6794821.8026532 -3601.5454102 -6793057.5872 0.324D+07 0.254D-11
Norm of current diis error: 11.187
max. resid. norm for Fia-block= 1.023D+04 for orbital 1a
max. resid. fock norm = 1.266D+04 for orbital 1a
irrep a : virtual orbitals shifted by 4.02856
Delta Eig. = **************** eV
current damping : 0.600
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
12 -6793807.2562664 -3629.0976562 -6792015.4885 0.873D+06 0.253D-11
Norm of current diis error: 2.6859
max. resid. norm for Fia-block= 1.414D+04 for orbital 1a
max. resid. fock norm = 3.445D+04 for orbital 1a
Delta Eig. = **************** eV
I am using Turbomole 7.5