Hi all,
What is the rationale behind the following cceom keyword having a default value of false?
“CC3_FOLLOW_ROOT-
Do turn on root following for CC3
Type: boolean
Default: false”
This may be creating different behavior from EOM-CCSD in optking, or at least optking may be ignoring defaults of prop_root and prop_sym?
For example, the following input
molecule {
0 4
Fe
H 1 1.583838
}set {
reference rohf
docc [8, 0, 2, 2]
socc [0, 1, 1, 1]
roots_per_irrep [2, 0, 0, 0]
scf_type pk
guess sad
SAD_FRAC_OCC true
print_mos true
freeze_core false
}basis{
assign Fe cc-pwcvtz
assign H cc-pwcvtz
}optimize(‘eom-ccsd’)
is grabbing the correct root:
Total CCSD energy (CC_INFO) = -1263.843757303866596 Number of States = 1 Ground? State EOM Energy R0 No 2 A1 0.0683418643 -0.08206063
Current energy : -1263.7754154395
Convergence Check
Measures of convergence in internal coordinates in au.
Criteria marked as inactive (o), active & met (*), and active & unmet ( ).Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp
Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o
7 -1263.77541544 -8.52e-08 * 4.82e-06 * 4.82e-06 o 5.40e-05 * 5.40e-05 o ~
The same job with EOM-CC3 is ignoring the excited state stuff completely and optimizing the reference wavefunction!
molecule {
0 4
Fe
H 1 1.583838
}set {
reference rohf
docc [8, 0, 2, 2]
socc [0, 1, 1, 1]
roots_per_irrep [2, 0, 0, 0]
scf_type pk
guess sad
SAD_FRAC_OCC true
print_mos true
freeze_core false
}basis{
assign Fe cc-pwcvtz
assign H cc-pwcvtz
}optimize(‘eom-cc3’)
gives in cceom:
follow_root returning: 1
2 0.0503601324 1.03e-09 6.57e-07 Y
Collapsing to only 2 vector(s).
Copying root 2 to start of EOM_Cxxx files.
Change in CC3 energy from last iterated value -0.0000000001Final Energetic Summary for Converged Roots of Irrep A1
Excitation Energy Total Energy
(eV) (cm^-1) (au) (au)
EOM State 1 1.370 11052.8 0.0503601324 -1263.829468500531
then optking is immediately ignoring the EOM energy/wave function:
Computing gradient from energies (fd_1_0).
Using 3-point formula.
Energy without displacement: -1263.8798286329
Check energies below for precision!
Forces are for mass-weighted, symmetry-adapted cartesians (in au).Coord Energy(-) Energy(+) Force 0 -1263.8798275168 -1263.8798266191 0.0000897629
edit: the keyword below is behaving like it should and grabbing the correct number of threads available from the environment. Should have checked this in any output file before griping
Also:
CC_NUM_THREADS
Number of threads
Type: integer
Default: 1
Does this mean that ccenergy and cceom do not run in parallel by default!? Wouldn’t psi4 want to read OMP_NUM_THREADS from the environment variables?