I need to calculate the gradients of the final states obtained by the DIP-EOM-CCSD method. I know that in this case only numerical calculations of the gradients is possible, the program does the necessary calculations with shifted geometries, but it does not output the gradient matrix, just the FINAL TENSOR. Are there specific command to print the gradient matrix?
Version Qchem 5.2
$rem
threads = 8
jobtype = force
method eom-CCSD
basis = cc-pVDZ
purecart = 1111
print_general_basis = true
MAX_SCF_CYCLES = 100
thresh = 14
scf_convergence = 8
n_frozen_core = 2
SYM_IGNORE = TRUE
DIP_SINGLETS = 5
CC_STATE_TO_OPT [1,1]
EOM_DAVIDSON_CONVERGENCE = 4
EOM_DAVIDSON_THRESHOLD = 4
EOM_DAVIDSON_MAX_ITER = 100
EOM_PRECONV_SD = 50
MEM_TOTAL = 25000
max_sub_file_num = 128
$end
That FINAL TENSOR is the gradient. You can confirm this for yourself, e.g., by running a small CCSD force calculation (for which we have analytic gradients, JOBTYPE = FORCE) and then also forcing Q-Chem to do the same calculation by finite-difference, by setting IDERIV = 0 in $rem.
Thank you for the answer. Indeed it works, we checked out. Additional question is how correct is the input given in my question above? According to the manual, we need to use SET_STATE_DERIVE = n or the $derivative group to chose the state to compute gradients, but the gradients with such commands seemse to be prodused for the initial neutral system in the ground state. Apparently, it turned out to calculate gradients for different DIP states just with the CC_STATE_TO_OPT task which is an optimization option. Is there a more correct input format for our case?