I am using version 6.6, but I figured that since the qmdrst file only has the coordinates and velocities, that it would be okay if I just put those in the input file. My new input file looks like this:
start azob_esmd
geometry
N 15.92501823 13.43387019 20.00614147 -0.109288227 -0.451335499 0.024985776
N 14.75505565 13.29228069 20.32166345 0.280488139 0.450921168 0.049675745
C 16.48015184 14.69507327 19.51982881 0.188158149 0.086842127 0.267567933
C 13.80516209 14.3825754 20.29730827 -0.454535893 -0.344033868 0.025466382
C 17.60205128 15.30433068 20.05990035 -0.223313469 -0.416591579 0.169084395
C 12.59547189 14.40169671 19.61766624 0.154090702 -0.263714035 0.143957238
C 15.87427902 15.23800772 18.3904978 -0.412545471 0.006176066 -0.121755198
C 14.19517041 15.42463513 21.14597963 0.087172634 -0.224195796 0.368719778
C 18.11884147 16.39573307 19.4570311 -0.123974085 0.202708281 -0.067258518
C 11.7562273 15.4981748 19.7847286 -0.294855582 -0.396411881 0.113221782
C 16.36406488 16.42582394 17.8377081 -0.25780128 -0.375597597 -0.205901998
C 13.39509142 16.55793554 21.25317777 0.179003477 0.08656511 -0.645800077
C 17.52845194 17.0388514 18.3722372 0.004416124 -0.141153687 0.075358578
C 12.15767546 16.55734849 20.62146379 0.042939693 -0.01305569 0.062056569
H 18.07705089 14.78519916 20.91325116 -0.540364183 -0.469504597 1.267745538
H 12.26569342 13.57921863 19.0498687 -0.456943017 1.167445352 0.072623684
H 15.05868688 14.76230553 17.8334167 -0.350231559 -0.88800325 0.719524788
H 15.20227659 15.34071463 21.64799125 -0.910257678 -0.158783268 0.155333412
H 18.98899087 16.79740987 19.96051385 -0.067436394 0.390945101 0.012768121
H 10.85195056 15.51273988 19.24448307 -0.079521164 1.110294776 0.115523
H 15.96799423 16.74278724 16.82317034 -0.774844984 -0.881194435 0.804023873
H 13.83016388 17.40954932 21.81724841 -0.498541088 -1.302150935 0.487317301
H 18 18 18 0 0 0
C 11.39356065 17.77025096 20.72300281 0.005559524 0.157559526 0.001961314
O 11.90371056 18.86278354 20.94606928 -0.074348368 0.279309569 -0.136919177
O 10.04040693 17.70895183 20.39823584 0.181123528 -0.062157707 -0.045611363
H 9.6655387 18.62494094 20.55098416 1.123939463 0.426269356 -0.036034256
end
constraints
fix atom 23
end
basis
* library 6-31G*
end
dft
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
end
tddft
nroots 5
notriplet
target 1
civecs
grad
root 1
end
end
qmd
nstep_nucl 100000
thermostat none
rand_seed 12345
print_xyz 100
end
task tddft qmd
But now I am getting the error
0:Please use the direct option:Received an Error in Communication
The last thing printed before the error was
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Any help?
Thank you!
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