Calculate the nonadiabatic coupling with external charge

Hi there,

When I did the nonadiabatic coupling with an extra keyword $external charges,
the calculations interrupted as follows:

"

  • ---------------------------------------------------*
  •         CIS Derivative Couplings*
    
  • ---------------------------------------------------*
  •          between states 0 and 1*
    

NCharge is 392

  • get_w_dc time: CPU 298.52 s wall 15.52 s*
  • … ESP will be evaluated on a read-in grid points from file ESPGrid.*
  • … The data will be saved in the file plot.esp*
    "

On top of that, the error message indicates that

"
Fortran runtime error: Cannot open file ‘ESPGrid’: No such file or directory
"

May I know what’s going wrong with this?

Thanks in advance.

can you please provide a minimal input file that exhibits this problem?

Hi there,

Thank you for attention.

Despite omitting the details of coordinates and charges (the position unit of external charge is A),
it basically looks like as follows:

$molecule

H -4.658 0.087 3.438
H 2.511 -1.022 -4.204
C 3.797 -0.064 -2.778

$end

$rem
jobtype sp
basis 6-31G**
method pbe0
cis_n_roots 4
cis_triplets true
rpa true
CIS_DER_NUMSTATE 3
CALC_NAC true
set_quadratic false
set_iter 100
$end

$derivative_coupling
comment
0 1 2
$end

$external_charges

-2.150 -4.349 0.012 0.594
-0.195 -3.584 0.690 0.062
-3.059 -4.814 -0.723 -0.497

$end

Please post a complete input file that exhibits the problem, and I will look into it. If it’s a problem with $external_charges then you might only need one charge, and small molecules are easier for debugging and testing.

Thank you for the feedback.
I tried a simple molecule, but same error occured.

$molecule
0 1
C -0.959750 0.241930 -0.011920
C 0.446990 0.242050 -0.011870
C 1.151170 1.459990 -0.012690
C 0.446830 2.676860 -0.013680
C -0.958870 2.676710 -0.013970
C -1.663570 1.459890 -0.012720
H -1.506840 -0.705280 -0.012170
H 0.994350 -0.704990 -0.011840
H 2.244630 1.457710 -0.011690
H 0.987530 3.625980 -0.013980
H -1.499650 3.625710 -0.015380
H -2.757010 1.458500 -0.013820
$end

$rem
jobtype sp
basis 6-31G**
method pbe0
cis_n_roots 3
cis_singlets true
cis_triplets false
rpa true
CIS_DER_NUMSTATE 3
CALC_NAC true
set_quadratic false
set_iter 100
$end

$derivative_coupling
comment
0 1 2
$end

$external_charges
7.715147 7.223384 1.330103 -0.094319
7.779379 6.982973 -1.301776 -0.094733
6.658450 8.829292 -2.824952 -0.099668
5.460383 10.909124 -1.717081 -0.093927
5.397606 11.150537 0.914911 -0.101064
6.532443 9.311701 2.437614 -0.095811
8.579319 5.793390 2.509443 0.094976
8.693213 5.366879 -2.159485 0.095589
6.715350 8.646858 -4.860829 0.097792
4.582151 12.330652 -2.896289 0.096258
4.471149 12.759091 1.773262 0.097696
6.492589 9.502828 4.473038 0.097209
-1.559137 2.831074 6.516853 -0.096564
1.082341 2.928887 6.501338 -0.103902
2.317919 5.261413 6.358985 -0.090988
0.911358 7.496355 6.229898 -0.098731
-1.729629 7.398637 6.247529 -0.099416
-2.965415 5.065883 6.392169 -0.096897
-2.514904 1.025668 6.613701 0.098222
2.170067 1.199182 6.586470 0.099086
4.361337 5.334546 6.338576 0.095612
1.864309 9.301610 6.113170 0.097996
-2.814823 9.128417 6.145465 0.098029
-5.008738 4.987649 6.396005 0.097553
-8.667550 7.121376 1.197047 -0.089526
-8.605473 7.284724 -1.440803 -0.094618
-7.416268 9.335436 -2.609939 -0.099384
-6.272644 11.213503 -1.142661 -0.095371
-6.333682 11.049437 1.495321 -0.090760
-7.538439 9.007436 2.664608 -0.108992
-9.585900 5.534063 2.102396 0.094393
-9.475692 5.823815 -2.577076 0.095267
-7.377925 9.466980 -4.650068 0.097437
-5.341046 12.792841 -2.048463 0.095469
-5.448969 12.501597 2.631633 0.095322
-7.593430 8.884623 4.704946 0.100762
-2.048879 2.780732 -6.540607 -0.098389
0.590917 2.645087 -6.554742 -0.096001
2.028867 4.861302 -6.464772 -0.096021
0.826415 7.213368 -6.357152 -0.095485
-1.812871 7.348937 -6.340504 -0.097613
-3.251104 5.132515 -6.434291 -0.094529
-3.161115 1.065541 -6.599018 0.096727
1.520852 0.824960 -6.623868 0.096230
4.070886 4.753965 -6.467663 0.096493
1.935987 8.929013 -6.283661 0.095831
-2.739914 9.169235 -6.252631 0.096362
-5.293255 5.235033 -6.415299 0.096394
$end

Thanks. This looks like a bug, reproducible with the latest version of Q-Chem. I will post a ticket.

1 Like

Hi there,
May I know when this bug can be fixed normally?

Hard to say. In this case there is someone at Q-Chem looking at it.

Hi Steven, the Q-Chem Office is already working on this ticket. We will notify you as soon as we have an update. Thank you.