Hi,
I am having some issues with the Bonded ALMO-EDA calculations for the CH3SH molecule. I have attached the input and output files.
Input :
$rem
JOBTYPE eda
METHOD HF
BASIS def2-TZVP
EDA2 10
BONDED_EDA 1
SCF_CONVERGENCE 6
MAX_SCF_CYCLES 1000
ROSCF true
SCF_GUESS fragmo
DISP_FREE_X revPBE
DISP_FREE_C PBE
EDA_BSSE false
SCF_ALGORITHM gdm
SCFMI_MODE 1
SCF_PRINT_FRGM true
CHILD_MP true
CHILD_MP_ORDERS 1233
FRZ_RELAX true
FRZ_RELAX_METHOD 2
FRZ_ORTHO_DECOMP 1
INTEGRAL_SYMMETRY false
POINT_GROUP_SYMMETRY false
$end
$rem_frgm
scf_convergence 7
scf_algorithm gdm
scf_guess autosad
$end
$molecule
0 1
0 2
H -0.03939135 1.97391921 0.88811509
S -0.95627935 1.06125421 0.54503609
0 2
C 0.06099900 -0.03380300 -0.05060500
H 0.60929400 0.35848800 -0.90629700
H -0.55148300 -0.87218900 -0.38310600
H 0.75308900 -0.38832300 0.71226400
$end
output:
Done Job For Fragment 1
calling putenv with: QCSCRATCH=/scratch/bsr3/10718325.NfkvhTv
calling putenv with: QCTHREADS=20
begin create_subspaces_scf
Doing Gen SCFMI
Hartree-Fock
active_doubly_SS in ExtractFragmo
8
4
active_singlyA_SS in ExtractFragmo
1
1
active_singlyB_SS in ExtractFragmo
0
0
active_virt_SS in ExtractFragmo
34
44
NOrbSS in ExtractFragmo
43
49
constructed subrot_u_ross object using passed frgmchild
end of create_subspaces_scf
performing fock build before subrot guess so that all methods have access
Printing subrot_ross_gen Method Specification
Occupied Subspace Method is 0
Virtual Subspace Method is 0
using RO Fragmo Guess as is
performing fock build after subrot guess in case the occupied subspace has changed
Energy of the unrelaxed supersystem initial determinant -437.128216453338
Relaxing the initially-constructed wavefunction to determine fragment orientation
Constructing subrot_ross from passed subrot_ross in u_ross PickSubrot
Hartree-Fock
constructed subrot_u_ross object from passed subrot_ross
Number of Spin Flips: 1
=====polarizing for fragment clarification=====
String list
1 0
0 1
Constructing subrot_ross from passed subrot_ross in u_ross PickSubrot
Hartree-Fock
constructed subrot_u_ross object from passed subrot_ross
Constructing subrot_ross from passed subrot_ross in u_ross PickSubrot
Hartree-Fock
constructed subrot_u_ross object from passed subrot_ross
ci vectors
0.6742 -0.7454
0.6742 0.7454
H(NOCI)
-437.2187235 -43.8277764
-43.8277764 -437.2187235
Ov(NOCI)
1.0000 0.1001
0.1001 1.0000
S2(NOCI)
0.8999 -0.8999
-0.8999 0.8999
Nuc e: 60.9707137
Theory State: Energy (au) (kcal/mol)
SF-ALMO-NOCI 1: -437.2927662672 0.0000 0.0000
SF-ALMO-NOCI 2: -437.1282164532 103.2566 2.0000
Active Space Coefficients > 0.10
State 1 Configuration (1 = SA, _ = SB) Coeff. <S^2>
1 | _ 0.707107 0.900
_ | 1 0.707107 0.900
State 2 Configuration (1 = SA, _ = SB) Coeff. <S^2>
1 | _ -0.707107 0.900
_ | 1 0.707107 0.900
<S^2> of spin-flipped wavefunction before polarization iterations 0.00000000000
Beginning iterations for the determination of the low-spin optimized wavefunction
Energy prior to optimization (guess energy) = -437.292766267159
Begin Timing: Total SCF Calculation
begin iterations for algorithm: GDM
the SCF tolerance is set to 1.00e-06
gen_scfman_exception: objective_function: get_grad_gdm is not implemented in inheriting class.
Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 244:
Error in gen_scfman
Please submit a crash report at Q-Chem Crash Reporter