Effective Fragment Potential Method

Hello everyone,

I am doing some test calculations to learn how to use the effective fragment potential method and I am facing some problems with the excited states of formaldehyde with 6EFP water molecules by CIS(D).

• I am using exactly the same input given by example 11.261 in the QChem manual. Below I copied a (small) part of the list of errors I get when the calculation of excited state properties for CIS(D) begins. If necessary, I can send the full output.

• I ran all the input samples regarding EFP that came with the QChem installation without any problem, but I couldn’t find a sample for CIS(D).

• In case this was a memory problem, I increased MEM_TOTAL from 8000 to 20000, still didn’t work.

I would any appreciate any insights on what could be happening. Thank you in advance!

INPUT:
$molecule
0 1
C1 1.0632450881806 2.0267971791743 0.4338879750526
O2 1.1154451117032 1.0798728186948 1.1542424552747
H3 1.0944666250874 3.0394904220684 0.8360468907200
H4 0.9836601903170 1.9241779934791 -0.6452234478151
$end

$rem
basis 6-31+G*
efp_fragments_only false
purecart 2222
scf_convergence 8
method cis(d)
ee_singlets 2
ee_triplets 2
EFP = 1
$end

$efp_fragments
WATER_L 1.45117729 -1.31271387 -0.39790305 -1.075756 2.378141 1.029199
WATER_L 1.38370965 0.22282733 -2.74327999 2.787663 1.446660 0.168420
WATER_L 4.35992117 -1.31285676 0.15919381 -1.674869 2.547933 -2.254831
WATER_L 4.06184149 2.79536141 0.05055916 -1.444143 0.750463 -2.291224
WATER_L 4.09898096 0.83731430 -1.93049301 2.518412 1.592607 -2.199818
WATER_L 3.96160175 0.71581837 2.05653146 0.825946 1.414384 0.966187
$end

ERROR:
Excited state properties for CISD transition 1/A

contents of the context
/canmo/ao/dx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dxx_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dy_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dyy_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)
/canmo/ao/dzz_bb : ??? (libtensor::expr::btensor_i<2ul, double>)

(…)

/rawmo/symmetry/ab_o1 : ??? (std::vector<bool, std::allocator >)
/rawmo/symmetry/ab_v1 : ??? (std::vector<bool, std::allocator >)
/rawmo/symmetry/ib_o1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/ib_v1 : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/irreps_f : ??? (std::vector<unsigned long, std::allocator >)
/rawmo/symmetry/pg/irreps : ??? (std::map<unsigned long, std::string, std::less, std::allocator<std::pair<unsigned long const, std::string> > >)
/rawmo/symmetry/pg/name : C1 (std::string)

Q-Chem fatal error occurred in module /scratch/qcdevops/jenkins/workspace/build_qchem_linux_distrib/tags/qc5321/qchem/ccman2/qchem/ccman2_main.C, line 25:

Requested invalid type ‘libtensor::expr::any_tensor<2ul, double>’ from CtxMap. The value has type ‘libtensor::expr::btensor_i<2ul, double>’.

Please submit a crash report at q-chem.com/reporter

Your job may be affected by the issue described here: CIS(D) calculation memory problem - #2 by epif

Try using

METHOD MP2
CIS_SINGLETS 1
CIS_TRIPLETS 1
CIS_N_ROOTS 2

instead of

method cis(d)
ee_singlets 2
ee_triplets 2