Hi,
I'm trying to do counterpoise corrected geometry optimizations at the MP2/6-311G(d,p) level. However, every single one fails with an error like this:
me = 11 MAXITS exceeded in inv_it
c1= 363 cn= 364 b1= 363 bn = 364
nrm = 1.0783 stpcrt = 1.11803
xj = 1.598721e-14 onenrm = 3.554916e-15
d[363] = -2.409250e-15 e[363] = -9.746273e-16
d[364] = -2.331243e-15 e[364] = 1.145666e-15
me = 11 Eigenvector 364 failed to convergve in inv_it3
It seems like this happens sometimes after some steps of optimization, since it was cycling through the different fragments several times, and sometimes it fails right at the first step.
So what's happening here and is there a way to fix it?
Example of Input:
start BCN_pAz_TS_2_saddle
title "BCN_pAz_TS_2_saddle"
scratch_dir /scratch
memory 3000 mb
geometry units angstroms print xyz autosym
C -0.14435 0.97154 -0.46844
C 1.08312 0.88478 -0.23927
C -0.64826 -1.65774 0.72275
C 2.28507 0.08618 0.05335
C 0.84474 -1.76973 0.98256
C 1.91937 -1.40965 -0.02245
H 3.08792 0.32068 -0.65531
H -1.22331 -1.32667 1.58723
H 2.66619 0.33004 1.05383
H 1.13189 -1.51122 2.00156
C -1.45246 0.31249 -0.63810
H -1.91560 0.60932 -1.58738
H -2.14308 0.61861 0.16111
C -1.25997 -1.21559 -0.58906
H -2.22577 -1.71993 -0.71783
H -0.63043 -1.51063 -1.43424
H 1.59559 -1.62678 -1.04454
H 2.81607 -2.01480 0.17179
C -0.01099 -3.02177 0.88990
H -0.22009 -3.52704 1.82947
C 0.07697 -3.96154 -0.27763
H 0.75387 -4.79091 -0.02623
H 0.48168 -3.45369 -1.16078
O -1.24265 -4.44544 -0.53304
H -1.15813 -5.10800 -1.22405
N 1.78437 2.93097 -0.38270
N 0.71293 3.39967 -0.58762
N -0.47834 3.05701 -0.84134
C -1.52092 3.62991 0.03390
H -1.64748 4.68942 -0.21361
H -2.43723 3.11209 -0.25962
C -1.22757 3.43827 1.51640
H -0.30512 3.95512 1.79555
H -2.04620 3.84084 2.12032
H -1.10313 2.37682 1.74442
end
basis spherical
* library 6-311G**
bqO library O 6-311G**
bqN library N 6-311G**
bqC library C 6-311G**
bqH library H 6-311G**
end
mp2
freeze atomic
end
bsse
mon bla1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25
mon bla2 26 27 28 29 30 31 32 33 34 35
end
task mp2 saddle
I can provide the whole output file if it's needed.
Thanks a lot
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