Dear Q-Chem users and developers,

I have started using Q-Chem recently. I am trying to compute Dyson orbitals between the ground singlet (neutral molecule ) and cationic doublet states using the EOM-IP-CCSD + SOC formalism of Q-Chem 5.0. However the job crashes after the spin-orbit calculations between the EOM-IP states are finished, before going to the Dyson orbital calculation step. Again the calculation finishes normally if spin-orbit coupling (SOC) is deactivated. Following are the $#>G\:5[~7Krem part of my input and part of the output containing error message -

Input

$#>G\:5[~7Krem

basis general

ecp general

cc_symmetry false

ccman2 true

method eom-ccsd

purecart 111

ip_states [6] !Target EOM-IP states

calc_soc true

cc_state_to_opt [1,1]

cc_do_dyson true ! calculate Dyson orbitals

cc_trans_prop true

state_analysis true

ianlty 200

make_cube_files true

$#>G\:5[~7Kend

Output-

-------

-------

-------

1/A <--> 6/A

Transition dipole moment (a.u.):

A->B: 0.243062 (X -0.150342, Y -0.190988, Z 0.000000)

B->A: 0.261530 (X -0.161709, Y -0.205544, Z 0.000000)

Oscillator strength (a.u.): 0.009063

Norm of one-particle transition density matrix:

A->B: 0.824515; B->A: 0.981015

One-electron spin-orbit coupling (cm-1):

A->B: (Re 0.000000, Im 0.000000)

B->A: (Re 0.000000, Im 0.000000)

Avg: (Re 0.000000, Im 0.000000)

Mean-field spin-orbit coupling (cm-1):

A->B: (Re 0.000000, Im 0.000000)

B->A: (Re 0.000000, Im 0.000000)

Avg: (Re 0.000000, Im 0.000000)

Atomic CT numbers

omega = 1.6345

Exciton analysis of the transition density matrix

<r_h> [Ang]: [ 0.000000, 0.000000, -0.170445]

<r_e> [Ang]: [ -0.000000, -0.000000, -0.019511]

|<r_e - r_h>| [Ang]: 0.150935

Hole size [Ang]: 1.628268

Cartesian components [Ang]: [ 0.540238, 0.539057, 1.438339]

Electron size [Ang]: 1.727301

Cartesian components [Ang]: [ 0.759768, 0.854831, 1.294443]

RMS electron-hole separation [Ang]: 2.293645

Cartesian components [Ang]: [ 0.927491, 1.004201, 1.841778]

Covariance(r_h, r_e) [Ang^2]: 0.198399

Correlation coefficient: 0.070542

Center-of-mass size [Ang]: 1.227968

Cartesian components [Ang]: [ 0.468500, 0.508482, 1.014820]

EOMIP-CCSD calculation: CPU 541.74 s wall 541.63 s

------------------------------------------------------------------------------

contents of the context

/canmo/ao/dx_bb

/canmo/ao/dxx_bb

/canmo/ao/dy_bb

/canmo/ao/dyy_bb

/canmo/ao/dz_bb

/canmo/ao/dzz_bb

/canmo/ao/fa_bb

/canmo/ao/fb_bb

/canmo/ao/ke_bb

/canmo/ao/nucmm

/canmo/ao/s_bb

/canmo/ccsd/energy

/canmo/ccsd/f2_oo

/canmo/ccsd/f2_ov

/canmo/ccsd/f2_vv

/canmo/ccsd/fz_oo

/canmo/ccsd/fz_vv

/canmo/ccsd/i1_ovov

/canmo/ccsd/i2_ooov

/canmo/ccsd/i4_oooo

-------

-------

-------

/rawmo/spaces/o1

/rawmo/spaces/o1_a

/rawmo/spaces/o1_b

/rawmo/spaces/o2

/rawmo/spaces/o2_a

/rawmo/spaces/o2_b

/rawmo/spaces/s

/rawmo/spaces/v1

/rawmo/spaces/v1_a

/rawmo/spaces/v1_b

/rawmo/symmetry/ab_o1

/rawmo/symmetry/ab_o2

/rawmo/symmetry/ab_v1

/rawmo/symmetry/ib_o1

/rawmo/symmetry/ib_o2

/rawmo/symmetry/ib_v1

/rawmo/symmetry/irreps_f

/rawmo/symmetry/pg/irreps

/rawmo/symmetry/pg/name

------------------------------------------------------------------------------

p0_58468: p4_error: interrupt SIGx: 6

In this regard I have few questions to ask-

1. Is it possible to calculate Dyson orbitals for the EOM-IP spin-orbit states ? If so, how ? I have been able to calculate dyson orbital for EOM-IP states. But for my system SOC plays an important role.

2. To calculate properties (like SOC) between ip-states, the keyword 'cc_state_to_opt' specifies the initial eom-state . In case of calculating properties between two different pairs of eom states how would one use the 'cc_state_to_op' keyword ?

Lastly,

3.How to analyze the spin-orbit part of the output eg., how to extract the spin-orbit splitting between two interacting states ? I looked into the manual but could not get enough details about it.

Any kind of help/suggestions in this regard will be highly appreciated. Sorry for the length of the question.

Thanks.

-Soumitra

CC_STATE_TO_OPT

Specifies which state to optimize (or from which state compute EOM-EOM inter-state

properties).

TYPE:

INTEGER ARRAY

DEFAULT:

None

OPTIONS:

[i,j] optimize the jth state of the ith irrep.

RECOMMENDATION:

None