Hi, I’m trying to run bonded ALMO-EDA with a user-defined basis but am running into issues. My system is singlet H2. Each fragment is a doublet H. The QChem version is 6.0.1. Below is my input:
$molecule
0 1
-- An alpha spin H atom
0 2
H1
-- Another alpha spin H atom. Bonded ALMO-EDA does not need the multiplicities to sum to that of the molecule
0 -2
H2 H1 0.741
$end
$rem
JOBTYPE eda # use almo-eda
METHOD wb97x-v # note: bonded eda examples only "EXCHANGE" instead of METHOD. Why?
BASIS gen # chosen because PySCF uses 'full' by default
EDA2 10 # EDA2 = 10 for bonded EDA. Use EDA2 = 2 otherwise
BONDED_EDA 2 # (1) Perform ALMO-EDA with non-orthogonal CI. (2) Perform ALMO-EDA with spin-projected formalism, which is more efficient
SCF_CONVERGENCE 6 # convergence in H = 10^SCF_CONVERGENCE
MAX_SCF_CYCLES 200
ROSCF true # required for bonded EDA
SCF_GUESS fragmo
DISP_FREE_X HF # HF recommended for hybrid functionals (B97X-V), revPBE recommended for semi-local functionals (B97M-V)
DISP_FREE_C NONE # put PBE if DISP_FREE_X is revPBE, NONE if DISP_FREE_X is set to an exchange-correlation functional
EDA_BSSE true
SCF_ALGORITHM gdm_ls
SCFMI_MODE 1 # required for bonded EDA
SCF_PRINT_FRGM true
FRZ_RELAX true
FRZ_RELAX_METHOD 2
FRZ_ORTHO_DECOMP 1
$end
$rem_frgm
scf_convergence 7
scf_algorithm gdm_ls
scf_guess AUTOSAD
$end
$basis
H 0
S 6 1.00
23.103031490634763 0.006636413216534018
4.235915530697191 0.03574833003218233
1.1850565166493239 0.12205795626873055
0.40709890088449535 0.26836711112905565
0.1580884170135276 0.3016293830698489
0.06510954084287202 0.0943898892708209
****
$end
and the output:
--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 H 0.0000000000 0.0000000000 0.0000000000
----------------------------------------------------------------
Nuclear Repulsion Energy = 0.00000000 hartrees
There are 1 alpha and 0 beta electrons
Requested basis set is non-standard
There are 1 shells and 1 basis functions
Total QAlloc Memory Limit 8000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
A cutoff of 1.0D-10 yielded 1 shell pairs
There are 1 function pairs
Smallest overlap matrix eigenvalue = 1.00E+00
Scale SEOQF with 1.000000e+00/1.000000e+00/1.000000e+00
Standard Electronic Orientation quadrupole field applied
Guess MOs from core Hamiltonian diagonalization
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
Printing hybrid method specification in gen_scfman_hybrid_algorithm
algorithm ALGO_ID will be run until the its iterations, ALGO_ITER, are exhausted
or until the gradient/residual is below the 1E-ALGO_CONV of the last algorithm
----------------------------------------------
ALGO_ID ALGO_CONV ALGO_ITER
----------------------------------------------
GDM_LS 0 200
GDM 6 200
----------------------------------------------
Energy prior to optimization (guess energy) = -0.500207110815
Begin Timing: Total SCF Calculation
Begin Timing: Algorithm 1
begin iterations for algorithm: GDM_LS
the SCF tolerance is set to 1.00e-06
GDM subspace size: 20
0 degrees of freedom in requested optimization
0 degrees of freedom in requested optimization
0 degrees of freedom in requested optimization
1 -0.5002071108 0.00e+00 00000 Convergence criterion met
The entire SCF was completed on algorithm stage 1, with algorithm GDM_LS
Timing for Total SCF: 0.00s (wall), 0.03s (cpu)
<S^2> = 0.750000000
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4265
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 H 0.000000 1.000000
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 1.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -1.3450 XY 0.0000 YY -1.3450
XZ 0.0000 YZ 0.0000 ZZ -1.3450
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ 0.0000 XYZ 0.0000
YYZ 0.0000 XZZ 0.0000 YZZ 0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -1.6945 XXXY 0.0000 XXYY -0.5648
XYYY 0.0000 YYYY -1.6945 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -0.5648 XYZZ 0.0000 YYZZ -0.5648
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -1.6945
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 26.014 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 26.014 cal/mol.K
-----------------------------------------------------------------
Total job time: 0.53s(wall), 4.39s(cpu)
Wed May 15 11:32:02 2024
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Done Job For Fragment 0
calling putenv with: QCSCRATCH=/scratch/users/alannal2/11135968.v2GejzU/test/
calling putenv with: QCTHREADS=40
Time for running child jobs: CPU 1.56 s wall 0.64 s
============= Method Specific SAD Guess Constructed =============
Guess from on-the-fly superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
Orthonormalizing orbitals
Energy prior to optimization (guess energy) = -0.500207110815
Begin Timing: Total SCF Calculation
begin iterations for algorithm: GDM_LS
the SCF tolerance is set to 1.00e-06
GDM subspace size: 20
0 degrees of freedom in requested optimization
1 -0.5002071108 0.00e+00 00000 Convergence criterion met
The disked orbital energies are calculated using alpha and beta Focks
Timing for Total SCF: 0.00s (wall), 0.00s (cpu)
<S^2> = 0.750000000
--------------------------------------------------------------
Orbital Energies (a.u.)
--------------------------------------------------------------
Alpha MOs
-- Occupied --
-0.4265
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 H 0.000000 1.000000
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 1.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 0.0000 Y 0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -1.3450 XY 0.0000 YY -1.3450
XZ 0.0000 YZ 0.0000 ZZ -1.3450
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY 0.0000
YYY 0.0000 XXZ -0.4983 XYZ 0.0000
YYZ -0.4983 XZZ 0.0000 YZZ 0.0000
ZZZ -1.4950
Hexadecapole Moments (Debye-Ang^3)
XXXX -1.6945 XXXY 0.0000 XXYY -0.5648
XYYY 0.0000 YYYY -1.6945 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -0.7495 XYZZ 0.0000 YYZZ -0.7495
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -2.8023
-----------------------------------------------------------------
STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM
Translational Enthalpy: 0.889 kcal/mol
Rotational Enthalpy: 0.000 kcal/mol
Vibrational Enthalpy: 0.000 kcal/mol
gas constant (RT): 0.592 kcal/mol
Translational Entropy: 26.014 cal/mol.K
Rotational Entropy: 0.000 cal/mol.K
Vibrational Entropy: 0.000 cal/mol.K
Total Enthalpy: 1.481 kcal/mol
Total Entropy: 26.014 cal/mol.K
-----------------------------------------------------------------
Total job time: 1.20s(wall), 6.68s(cpu)
Wed May 15 11:32:02 2024
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************
Done Job For Fragment 1
calling putenv with: QCSCRATCH=/scratch/users/alannal2/11135968.v2GejzU
calling putenv with: QCTHREADS=40
begin create_subspaces_scf
Doing Gen SCFMI
Exchange: 0.1670 Hartree-Fock + 1.0000 wB97X-V + LR-HF
Correlation: 1.0000 wB97X-V
Using SG-2 standard quadrature grid
Nonlocal Correlation: VV10 with C = 0.0100 and b = 6.00 and scale = 1.00000
Grid used for NLC: SG-1 standard quadrature
active_doubly_SS in ExtractFragmo
0
0
active_singlyA_SS in ExtractFragmo
1
0
active_singlyB_SS in ExtractFragmo
0
1
active_virt_SS in ExtractFragmo
0
0
NOrbSS in ExtractFragmo
1
1
Q-Chem fatal error occurred in module libalmo/libalmo/scfmi/subrot_ross.C, line 250:
There are no virtual orbitals for the entire systems
Please submit a crash report at q-chem.com/reporter
How do I go about correcting this issue? Single point energy calculations with the same basis found some occupancy in virtual orbitals.