Hi,
I am facing a problem when I am doing a simple HF calculation for Pyrene molecule using aug-cc-pvdz, similar calculation with cc-pvdz does not give any such error. Similar error is observed for extended systems like coronene. Please give me some suggestion to overcome this problem.
This is the input file
echo
START GREEN_FPC_CCPVTZ
MEMORY STACK 11000 mb HEAP 500 mb GLOBAL 11000 mb noverify
geometry autosym units angstrom noautoz
C 0.000000 0.000000 0.000000
C 0.000000 0.000000 1.390659
C 1.203587 0.000000 2.105694
C 2.433783 0.000000 1.388552
C 2.425110 0.000000 -0.035386
C 1.197102 0.000000 -0.707617
C 3.671316 0.000000 -0.729642
C 4.856057 0.000000 -0.053741
C 4.892603 0.000000 1.372332
C 3.662418 0.000000 2.089496
C 1.240108 0.000000 3.531769
C 2.424837 0.000000 4.207691
C 3.671055 0.000000 3.513456
C 4.899045 0.000000 4.185719
C 6.096198 0.000000 3.478077
C 6.096186 0.000000 2.087418
H 7.035820 0.000000 4.014169
H -0.939627 0.000000 -0.536084
H 4.906180 0.000000 5.268688
H 7.032112 0.000000 1.542518
H -0.935908 0.000000 1.935589
H 1.189939 0.000000 -1.790586
H 5.793642 0.000000 -0.596192
H 2.434989 0.000000 5.290841
H 3.661145 0.000000 -1.812793
H 0.302513 0.000000 4.074203
end
BASIS "ao basis" PRINT
end
scf
thresh 1.e-8
iterations 100
end
task scf energy
The error is as follows
File balance: exchanges= 814 moved= 13683 time= 0.7
!! 18 symmetry forbidden rotations with max = 3.43D-05
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -2725.1762526569 2.04D+04 1.37D+04 21.5
!! 145 symmetry forbidden rotations with max = 8.32D-06
Setting level-shift to ****** to force positive preconditioner
!! 88 symmetry forbidden rotations with max = 2.68D-05
!! 77 symmetry forbidden rotations with max = 2.40D-05
!! 63 symmetry forbidden rotations with max = 2.05D-05
!! 76 symmetry forbidden rotations with max = 2.24D-05
Calculation failed to converge
------------------------------
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This type of error is most commonly
associatated with calculations not reaching convergence criteria
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