CCMAN error with EOM-CC(2,3) in Q-Chem v 6.1.1

Questions
#1

Dear developers,
I have a sudden crash due tu a CCMAN error when trying to compute excited states using EOM-CC(2,3) in Q-Chem V 6.1.1

Here is a copy of the input:

$molecule
0 1
 C          -1.857461    0.424587    0.000000
 C          -0.605213   -0.299251    0.000000
 H          -0.656663   -1.386648    0.000000
 H          -1.798219    1.510280    0.000000
 C           1.857452   -0.424581    0.000000
 C           0.605217    0.299281    0.000000
 H           0.656667    1.386676    0.000000
 H           1.798173   -1.510272    0.000000
 C           3.060973    0.170339    0.000000
 H           3.148824    1.251092    0.000000
 H           3.976390   -0.406881    0.000000
 C          -3.060965   -0.170367    0.000000
 H          -3.976397    0.406829    0.000000
 H          -3.148790   -1.251122    0.000000
$end

$rem
METHOD          eom-cc(2,3)
JOBTYPE         SP
BASIS           def2-SVP
MEM_STATIC      2048
CC_MEMORY       250000
MEM_TOTAL       280000
SYMMETRY        true
POINT_GROUP_SYMMETRY    true
SYM_TOL         4
CC_SYMMETRY     true
EE_STATES       [2,0,0,2]
STATE_ANALYSIS  true
EOM_PRECONV_SD  10
EOM_PRECONV_SD  20
cc_eom_prop true
cc_trans_prop true
NTO_PAIRS       8
molden_format   true
print_orbitals  10
plots   true
MAKE_CUBE_FILES NTOS
WFA_LEVEL       4
WFA_ORB_THRESH  4
$end

$plots
   grid_points 70 75 75
   natural_transition_orbital 1-4
$end

And the last part of the output

Beginning Lambda iterations
Itr|Var|D|Delta_L|Comments
  1|Lam|-|5.4E-02|
  2|Lam|-|9.6E-03|
  3|Lam|-|4.1E-03|
  4|Lam|+|1.7E-03|
  5|Lam|+|6.6E-04|
  6|Lam|+|2.8E-04|
  7|Lam|+|1.1E-04|
  8|Lam|+|5.1E-05|
  9|Lam|+|1.6E-05|
 10|Lam|+|6.3E-06|
 11|Lam|+|2.3E-06|
 12|Lam|+|8.3E-07|
 13|Lam|+|2.9E-07|
 14|Lam|+|1.1E-07|
 15|Lam|+|5.4E-08|
 16|Lam|+|2.5E-08|
 17|Lam|+|1.2E-08|
 18|Lam|+|5.4E-09|
Lambda calculation converged,    18 iterations


Largest T amplitudes
Largest singles amplitudes:
       Value                   i            ->    a
       0.0316                 15( Au  ) B   ->   53( Au  ) B
       0.0316                 15( Au  ) A   ->   53( Au  ) A
       0.0277                 13( Bg  ) B   ->   38( Bg  ) B
       0.0277                 13( Bg  ) A   ->   38( Bg  ) A
       0.0226                 14( Au  ) B   ->   52( Au  ) B

Largest doubles amplitudes:
       Value      i             j           ->   a             b
     -0.1146     15( Au  ) A,  15( Au  ) B  ->  36( Bg  ) A,  36( Bg  ) B
     -0.0624     13( Bg  ) A,  15( Au  ) B  ->  36( Bg  ) A,  51( Au  ) B
     -0.0624     15( Au  ) A,  13( Bg  ) B  ->  51( Au  ) A,  36( Bg  ) B
     -0.0578     13( Bg  ) A,  13( Bg  ) B  ->  51( Au  ) A,  51( Au  ) B
     -0.0531     13( Bg  ) A,  13( Bg  ) B  ->  36( Bg  ) A,  36( Bg  ) B

EHF                    =  -231.641840433
EMP2                   =  -232.436364590
Correlation Energy     =    -0.855866020
CCSD Total Energy      =  -232.497706453

 CCSD or (V)OO-CCD job:  CPU 402.45 s  wall 42.00 s
Adjusting EOM_EE_STATES

DOING EOM-CC(2,3) CALCULATIONS
Ints::Get() : integral not found
Integral type:
AB    AOCC  AB    AOCC
CCMAN error!

I will appreciate any help you could give me to solve this issue.
Many thanks in advance
Federico

#2

This, unfortunately, seems like a bug in the EOM-CC(2,3) method, which is using a very old implementation. If you are looking for an EOM-EE-CC method with triples for, say, benchmarking purpose, I recommend you consider methods such as EOM-EE-CCSDT that have been recently implemented and available in v6.2.2. EOM-EE-CCSDT also affords a more balanced correlation treatment than EOM-CC(2,3).

#3

Hi Kaushik,
thank you very much for your reply! Yes, I would love to use EOM-EE-CCSDT instead but, as you said, it is implemented in the 6.2.2 version. Unfortunately, I do not have that version, our version is 6.1.1.
Federico

#4

Please contact Q-Chem Support (support@q-chem.com) to check if you can upgrade your version. Thank you.

#5

Thank you super much. I have enquired for the possibility of an upgrade