[molpro-user] RHF convergence criteria
Benj FitzPatrick
benjfitz at uchicago.edu
Tue Oct 20 02:49:39 BST 2009
Hello all,
I've been having trouble getting some ROHF calculations to converge, which led
me to notice something I didn't understand with respect to the convergence
criteria. Namely, DDIFF and the energy difference appear to go below the
cutoffs, but the calculation doesn't agree that convergence has been reached. I
have included and excerpt below (I cut off a few of the right hand columns so
that the text wouldn't wrap), and I have attached the input file (the below calc
corresponds to the AVQZ one in the input).
Looking at the iterations, I would have expected the calculation to end after
the 12th cycle where DDIFF=0.465e-7 and the energy difference is 0.0. However,
it only ends after GRAD is below 1.e-8. What is the relationship between GRAD
and the energy difference? Also, why does it seem as if GRAD is used as the
energy cutoff, but the cutoff is an order of magnitude different from the
specified energy cutoff?
Thanks,
Benj FitzPatrick
University of Chicago
NUMBER OF ELECTRONS: 16+ 15- SPACE SYMMETRY=1 SPIN SYMMET
CONVERGENCE THRESHOLDS: 1.00E-07 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN)
Molecular orbitals read from record 2103.2 Type=RHF/CANONICAL (st
Present basis size: 550
Previous basis size: 299
Previous occupation: 16
Previous closed-shells: 15
Previous core-orbitals: 4
Present occupation: 16
Present closed-shells: 15
Present core-orbitals: 4
Wavefunction symmetry: 1 Doublet
Orbital overlap <old|new>: < 1.1| 1.1> = 0.999999 < 2.1| 2.1> = 0.9
< 5.1| 5.1> = 0.999996 < 6.1| 6.1> = 0.9
< 9.1| 9.1> = 0.999991 <10.1|10.1> = 0.9
<13.1|13.1> = 0.999990 <14.1|14.1> = 0.9
Molecular orbital dump at record 2104.2
ITERATION DDIFF GRAD ENERGY 2-EL.EN.
1 0.000E+00 0.000E+00 -191.38753833 352.669985
2 0.000E+00 0.460E-03 -191.38939123 352.738421
3 0.428E-02 0.396E-04 -191.38941857 352.717008
4 0.867E-03 0.413E-05 -191.38941929 352.725260
5 0.214E-03 0.136E-05 -191.38941936 352.722916
6 0.501E-04 0.362E-06 -191.38941937 352.723204
7 0.223E-04 0.947E-07 -191.38941937 352.723273
8 0.380E-05 0.370E-07 -191.38941937 352.723267
9 0.565E-06 0.187E-07 -191.38941937 352.723262
10 0.267E-06 0.156E-07 -191.38941937 352.723265
11 0.123E-06 0.148E-07 -191.38941937 352.723263
12 0.465E-07 0.148E-07 -191.38941937 352.723263
13 0.208E-08 0.148E-07 -191.38941937 352.723262
14 0.208E-07 0.148E-07 -191.38941937 352.723261
15 0.274E-07 0.148E-07 -191.38941937 352.723261
16 0.164E-07 0.148E-07 -191.38941937 352.723260
17 0.376E-08 0.148E-07 -191.38941938 352.723243
18 0.425E-06 0.148E-07 -191.38941938 352.723222
19 0.481E-06 0.148E-07 -191.38941938 352.723169
20 0.128E-05 0.147E-07 -191.38941946 352.722219
21 0.235E-04 0.388E-07 -191.38941942 352.722857
22 0.158E-04 0.134E-07 -191.38941946 352.721910
23 0.241E-04 0.594E-07 -191.38941938 352.723241
24 0.318E-04 0.389E-07 -191.38941945 352.722526
25 0.174E-04 0.220E-07 -191.38941945 352.721847
26 0.173E-04 0.343E-07 -191.38941945 352.722474
27 0.156E-04 0.255E-07 -191.38941946 352.722182
28 0.725E-05 0.220E-08 -191.38941946 352.722166
29 0.428E-06 0.172E-08 -191.38941946 352.722169
30 0.945E-07 0.499E-08 -191.38941946 352.722167
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