Dear fellow users and/or Mihaly,
I have been trying to calculate CCSD(T) for an iron(II) open shell complex. It proceeded fine until after the CCSD iterations converged but crashes as soon as MRCC starts with the triples. Unfortunately I have no indication what might have gone wrong. Also the closed shell calculation for a similar complex (and same basis set) did not show any problems. I would appreciate any help.
Input:
Code:
# CCSD(T)
calc=ccsd(t)
mem=30000MB
scfmaxit=100
scfext=15
#symm=off
scfiguess=ao
occ=17,6,7,14/14,5,7,14
core=corr
basis=atomtype
Fe:aug-cc-pwCVTZ
O:aug-cc-pCVDZ
H:aug-cc-pVDZ
mult=5
charge=2
unit=angs
geom=xyz
19
Fe 0.000000000 0.000000000 0.000000000
O 0.000000000 0.000000000 2.132470000
H -0.633127000 0.454504000 2.712386000
H 0.633127000 -0.454504000 2.712386000
O 0.792100000 1.961200000 0.000000000
H 1.035508000 2.485723000 0.781097000
H 1.035508000 2.485723000 -0.781097000
O -1.994703000 0.776644000 0.000000000
H -2.240397000 1.716560000 0.000000000
H -2.823416000 0.269539000 0.000000000
O 0.000000000 0.000000000 -2.132470000
H 0.633127000 -0.454504000 -2.712386000
H -0.633127000 0.454504000 -2.712386000
O -0.792100000 -1.961200000 0.000000000
H -1.035508000 -2.485723000 -0.781097000
H -1.035508000 -2.485723000 0.781097000
O 1.994703000 -0.776644000 0.000000000
H 2.240397000 -1.716560000 0.000000000
H 2.823416000 -0.269539000 0.000000000
Output snippet:
Code:
Starting CCSD iterations...
Residual norm Correlation energy [au]
-------------------------------------------------------------
Iteration 1 0.140337245242 -2.374586200128
Iteration 2 0.038603017564 -2.415046033203
Iteration 3 0.023668053366 -2.424282322957
Iteration 4 0.006670109361 -2.423934062142
Iteration 5 0.004151952029 -2.423624339568
Iteration 6 0.001602094607 -2.423832362904
Iteration 7 0.000653346502 -2.423868138936
Iteration 8 0.000227946660 -2.423853663306
Iteration 9 0.000093990545 -2.423856281824
Iteration 10 0.000051560742 -2.423858074921
Iteration 11 0.000034027268 -2.423857390054
Iteration 12 0.000029867000 -2.423857465312
Iteration 13 0.000028601675 -2.423857531877
Iteration 14 0.000027947157 -2.423857114354
Iteration 15 0.000026686483 -2.423856633713
Iteration 16 0.000020955653 -2.423857579666
Iteration 17 0.000009710641 -2.423857695840
CCSD iteration has converged in 17 steps.
Total CCSD energy [au]: -1720.807613612760
CPU time [min]: 2830.799 Wall time [min]: 631.293
Calculation of (T) correction...
Fatal error in uccsd.
Program will stop.
************************ 2018-10-23 10:04:17 *************************
Error at the termination of mrcc.
**********************************************************************
All the best, Benedikt
