----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Tuesday, 01 October 2024 01:03PM Process ID: 3799 Host: localhost.localdomain PSIDATADIR: /home/qjq/psi4-1.9/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 20GB molecule o2 { 0 3 O O 1 2.265122720724 units au } set { basis cc-pvdz } set mcscf { reference rohf docc [3,0,0,0,0,2,1,1] # Doubly occupied MOs socc [0,0,1,1,0,0,0,0] # Singly occupied MOs } set psimrcc { corr_wfn ccsd # Do Mk-MRCCSD frozen_docc [1,0,0,0,0,1,0,0] # Frozen MOs restricted_docc [2,0,0,0,0,1,1,1] # Doubly occupied MOs active [0,0,1,1,0,0,0,0] # Active MOs frozen_uocc [0,0,0,0,0,0,0,0] # Frozen virtual MOs corr_multp 1 # Select the Ms = 0 component follow_root 1 wfn_sym B1g # Select the B1g state } energy('psimrcc') -------------------------------------------------------------------------- Memory set to 18.626 GiB by Python driver. Scratch directory: /run/media/qjq/7b8d2ff1-adb9-4c91-88a9-f77498e588fa/scratch/ => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry O line 198 file /home/qjq/psi4-1.9/share/psi4/basis/cc-pvdz.gbs *** tstart() called on localhost.localdomain *** at Tue Oct 1 13:03:14 2024 ------------------------------------------ MCSCF: a self-consistent field program written by Francesco A. Evangelista ------------------------------------------ MOs per irrep: Ag B1g B2g B3g Au B1u B2u B3u Total ---------------------------------------------------------------------------- Total 7 1 3 3 1 7 3 3 28 Doubly Occupied 3 0 0 0 0 2 1 1 7 Active/Singly Occupied 0 0 1 1 0 0 0 0 2 ---------------------------------------------------------------------------- Running an SCF calculation Generated 406 pairs Distributed as [82 Ag][32 B1g][48 B2g][48 B3g][32 Au][68 B1u][48 B2u][48 B3u] batch 0 pq = [ 0, 82] index = [ 0, 3403] Allocated the PK matrix (3403 elements) Allocated the K matrix (3403 elements) Reading the two-electron integrals to form PK and K ... batch 0 ... done. ========================================================================================= Cycle Energy D(Energy) D(Density) DIIS =========================================================================================== Setting level shift to 0.000 S @SCF 0 -141.410071276481 -141.410071276481 0.111024653937 Setting level shift to 0.000 S @SCF 1 -147.760332193628 -6.350260917147 0.101491770243 Setting level shift to 0.000 S @SCF 2 -149.388630798658 -1.628298605030 0.037115439703 Setting level shift to 0.000 S @SCF 3 -149.578405389088 -0.189774590430 0.014814710800 Setting level shift to 0.000 S @SCF 4 -149.605699829104 -0.027294440016 0.004940299538 Setting level shift to 0.000 S @SCF 5 -149.609161193341 -0.003461364237 0.001908513929 Setting level shift to 0.000 S @SCF 6 -149.609620844631 -0.000459651290 0.000671821922 Setting level shift to 0.000 S/E @SCF 7 -149.609680953294 -0.000060108663 0.000246315139 Setting level shift to 0.000 S/E @SCF 8 -149.609690064396 -0.000009111102 0.000066037550 Setting level shift to 0.000 S/E @SCF 9 -149.609690064449 -0.000000000053 0.000000206102 Setting level shift to 0.000 S/E @SCF 10 -149.609690064449 -0.000000000000 0.000000017808 Setting level shift to 0.000 S/E @SCF 11 -149.609690064449 0.000000000000 0.000000002235 Setting level shift to 0.000 S/E @SCF 12 -149.609690064449 0.000000000000 0.000000000554 Setting level shift to 0.000 S/E @SCF 13 -149.609690064449 -0.000000000000 0.000000000023 Setting level shift to 0.000 S/E @SCF 14 -149.609690064449 0.000000000000 0.000000000003 Setting level shift to 0.000 S/E @SCF 15 -149.609690064449 -0.000000000000 0.000000000000 Setting level shift to 0.000 S/E @SCF 16 -149.609690064449 0.000000000000 0.000000000000 ========================================================================================= * SCF total energy = -149.609690064449 End of SCF MOs orthonormality check passed. Orbitals are canonicalized as: inactive (docc + uocc) : Fock(core) active (actv) : Fock(core) ========================================================================= Eigenvalues (Eh) ------------------------------------------------------------------------- Doubly occupied orbitals 1 -20.726021 Ag 2 -20.725060 B1u 3 -1.661378 Ag 4 -1.094627 B1u 5 -0.731932 Ag 6 -0.705425 B2u 7 -0.705425 B3u Active orbitals 8 -0.203380 B2g 9 -0.203380 B3g Unoccupied orbitals 10 0.475271 B1u 11 1.082900 B1u 12 1.109796 B3u 13 1.109796 B2u 14 1.149539 Ag 15 1.217286 B2g 16 1.217286 B3g 17 1.327005 Ag 18 1.980283 B1u 19 2.402190 B3u 20 2.402190 B2u 21 2.678530 Ag 22 2.678530 B1g 23 3.014347 Au 24 3.014347 B1u 25 3.205309 Ag 26 3.695682 B3g 27 3.695682 B2g 28 4.193522 B1u ========================================================================= MCSCF Execution Completed. *** tstop() called on localhost.localdomain at Tue Oct 1 13:03:14 2024 Module time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.02 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes MRCC MRCC MRCC MRCC MRCC MRCC MRCC MRCC PSIMRCC Version 0.9.3.3, July 2009 MRCC MRCC MRCC Multireference Coupled Cluster, written by MRCCMRCCMRCC Francesco A. Evangelista and Andrew C. Simmonett MRCC Compiled on Dec 6 2023 at 08:53:22 MRCC MRCCMRCC For a single-point only ============================================================================== System Info: ------------------------------------------------------------------------------ Nuclear Energy = 28.254539771 SCF Energy = -149.609690064 MOs and Symmetry: ------------------------------------------------------------------------------ nirreps = 8 root = 0 nso = 28 nmo = 28 nael = 8 nbel = 8 nactive_ael = 1 nactive_bel = 1 Details of the Computation: ------------------------------------------------------------------------------ MOs per irrep: Ag B1g B2g B3g Au B1u B2u B3u Total ------------------------------------------------------------------------------ Total 7 1 3 3 1 7 3 3 28 Frozen Occupied 1 0 0 0 0 1 0 0 2 Doubly Occupied 2 0 0 0 0 1 1 1 5 Active 0 0 1 1 0 0 0 0 2 External 4 1 2 2 1 5 2 2 19 Frozen Virtual 0 0 0 0 0 0 0 0 0 Model space ------------------------------------------------------------------------------ 0 |[22][][-][+][][2][2][2]> 1 |[22][][+][-][][2][2][2]> ============================================================================== Allocated work array of size 0.02 MiB Allocated buffer array of size 963.21 MiB Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. First half integral transformation complete. Starting second half-transformation. Two-electron integral transformation complete. Presorting two-electron integrals from IWL buffer Memory available = 18989978608 bytes Memory available for presorting = 14242483956 bytes (75.0%) Memory required for in-core presort = 92072 bytes Presorting is not required Reading irreps 0 -> 7 (10577 non-zero integrals) Sorting integrals: Memory available = 18989978608 bytes Memory available for sorting = 9494989304 bytes (50.0%) Pass 1: Setting up the matrix list: added 480 matrices blocks Integrals from irreps 0 -> 7 will be read in core Frozen-core energy = -130.572801309 Computing storage strategy: Input memory = 20000000000 bytes Free memory = 18989978608 bytes Free memory available for matrices = 18420279249 bytes ( 97%) Memory required by fock matrices = 4048 bytes Memory required by integrals = 1012232 bytes Memory required by other matrices = 1470128 bytes Memory required for in-core algorithm = 2486408 bytes PSIMRCC will perform a full in-core computation Module PSIMRCC Options: ---------------------------------------------------------------------------- ACTIVE => [ 0, 0, 1, 1, 0, 0, 0, 0 ] ! BASIS_RELATIVISTIC => (empty) BENCH => (empty) CC_NUM_THREADS => (empty) CC_TYPE => (empty) CI_TYPE => (empty) CORR_ANSATZ => (empty) CORR_CCSD_T => (empty) CORR_CHARGE => (empty) CORR_MULTP => 1 ! CORR_WFN => CCSD ! COUPLING => (empty) COUPLING_TERMS => (empty) CUBEPROP_BASIS_FUNCTIONS => (empty) CUBEPROP_FILEPATH => (empty) CUBEPROP_ISOCONTOUR_THRESHOLD => (empty) CUBEPROP_ORBITALS => (empty) CUBEPROP_TASKS => (empty) CUBIC_BASIS_TOLERANCE => (empty) CUBIC_BLOCK_MAX_POINTS => (empty) CUBIC_GRID_OVERAGE => (empty) CUBIC_GRID_SPACING => (empty) DAMPING_PERCENTAGE => (empty) DDX => (empty) DEBUG => (empty) DERTYPE => (empty) DF_BASIS_CC => (empty) DIAGONALIZE_HEFF => (empty) DIAGONAL_CCSD_T => (empty) DIE_IF_NOT_CONVERGED => (empty) DIIS_MAX_VECS => (empty) DIIS_START => (empty) DKH_ORDER => (empty) DOCC => (empty) EXTERNAL_POTENTIAL_SYMMETRY => (empty) E_CONVERGENCE => 1e-06 ! FAVG_CCSD_T => (empty) FOLLOW_ROOT => 1 ! FREEZE_CORE => (empty) FREEZE_CORE_POLICY => (empty) FROZEN_DOCC => [ 1, 0, 0, 0, 0, 1, 0, 0 ] ! FROZEN_UOCC => [ 0, 0, 0, 0, 0, 0, 0, 0 ] ! HEFF4 => (empty) HEFF_PRINT => (empty) INTEGRAL_PACKAGE => (empty) LITERAL_CFOUR => (empty) LOCK_SINGLET => (empty) MAT_NUM_COLUMN_PRINT => (empty) MAXITER => (empty) MAX_RADIAL_MOMENT => (empty) MBIS_D_CONVERGENCE => (empty) MBIS_MAXITER => (empty) MBIS_PRUNING_SCHEME => (empty) MBIS_RADIAL_POINTS => (empty) MBIS_SPHERICAL_POINTS => (empty) MOLDEN_WITH_VIRTUAL => (empty) MP2_CCSD_METHOD => (empty) MP2_GUESS => (empty) MP2_TYPE => (empty) MP_TYPE => (empty) NO_SINGLES => (empty) NUM_FROZEN_DOCC => (empty) NUM_FROZEN_UOCC => (empty) NUM_GPUS => (empty) OFFDIAGONAL_CCSD_T => (empty) PARENT_SYMMETRY => (empty) PCM => (empty) PE => (empty) PERTURB_CBS => (empty) PERTURB_CBS_COUPLING => (empty) PRINT => (empty) PRINT_NOONS => (empty) PROPERTIES => (empty) PROPERTIES_ORIGIN => (empty) PT_ENERGY => (empty) PUREAM => (empty) QC_MODULE => (empty) RAS1 => (empty) RAS2 => (empty) RAS3 => (empty) RAS4 => (empty) RELATIVISTIC => (empty) RESTRICTED_DOCC => [ 2, 0, 0, 0, 0, 1, 1, 1 ] ! RESTRICTED_UOCC => (empty) R_CONVERGENCE => (empty) SCF_TYPE => (empty) SCREENING => (empty) SMALL_CUTOFF => (empty) SOCC => (empty) TIKHONOW_MAX => (empty) TIKHONOW_OMEGA => (empty) TIKHONOW_TRIPLES => (empty) TRIPLES_ALGORITHM => (empty) TRIPLES_DIIS => (empty) USE_SPIN_SYM => (empty) USE_SPIN_SYMMETRY => (empty) WFN => (empty) WFN_SYM => B1G ! WRITER_FILE_LABEL => (empty) ZERO_INTERNAL_AMPS => (empty) Heff Matrix -149.585906210528 0.023783853921 0.023783853921 -149.585906210528 Left Matrix -0.707106781187 0.707106781187 0.707106781187 0.707106781187 Right Matrix -0.707106781187 0.707106781187 0.707106781187 0.707106781187 Real Imaginary -149.609690064449 0.000000000000 -149.562122356607 0.000000000000 The eigenvalue for root 0 is -149.609690064449 (0.000000000000) Heff Matrix -149.585906210528094 0.023783853921008 0.023783853921008 -149.585906210528094 Most important determinants in the wave function determinant eigenvector eigenvector^2 0 -0.707107 0.500000 |[22][][-][+][][2][2][2]> 1 0.707107 0.500000 |[22][][+][-][][2][2][2]> ============================================================================== Multireference Coupled Cluster Using the DPD Library ============================================================================== ------------------------------------------------------------------------------ @CC Cycle Energy Delta E ||DeltaT1|| ||DeltaT2|| Timing DIIS @CC [Eh] [Eh] (Sec) ------------------------------------------------------------------------------ @CC 0 -149.609690064449 0.0000e+00 0.000e+00 0.000e+00 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 1 -149.987865451753 -3.7818e-01 6.596e-02 4.448e-01 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 2 -149.957848883349 3.0017e-02 4.252e-02 1.074e-01 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 3 -149.974884599812 -1.7036e-02 1.008e-02 2.726e-02 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 4 -149.971939631673 2.9450e-03 4.363e-03 1.193e-02 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 5 -149.973426863767 -1.4872e-03 9.292e-04 3.891e-03 0 S @CC 6 -149.973192485344 2.3438e-04 4.921e-04 2.256e-03 0 S/E @CC 7 -149.973360012545 -1.6753e-04 1.034e-04 1.023e-03 0 S @CC 8 -149.973337595894 2.2417e-05 2.127e-05 7.426e-05 0 S @CC 9 -149.973339140317 -1.5444e-06 7.597e-06 2.638e-05 0 S @CC 10 -149.973336737732 2.4026e-06 1.341e-06 1.342e-05 0 S @CC 11 -149.973336363604 3.7413e-07 9.950e-07 7.302e-06 0 S @CC 12 -149.973335872072 4.9153e-07 3.414e-07 4.113e-06 0 S @CC 13 -149.973335681273 1.9080e-07 2.135e-07 2.347e-06 0 S/E @CC 14 -149.973335392455 2.8882e-07 9.738e-08 1.351e-06 0 S @CC 15 -149.973335397956 -5.5015e-09 1.547e-08 4.264e-08 0 S @CC 16 -149.973335398168 -2.1154e-10 4.305e-09 1.581e-08 0 S @CC 17 -149.973335398014 1.5393e-10 1.614e-09 7.608e-09 0 S @CC 18 -149.973335398010 3.6096e-12 6.952e-10 3.989e-09 0 S @CC 19 -149.973335397977 3.3822e-11 3.260e-10 2.104e-09 0 S @CC 20 -149.973335397969 7.2475e-12 1.536e-10 1.135e-09 0 S/E @CC 21 -149.973335397956 1.3387e-11 7.486e-11 6.129e-10 0 ------------------------------------------------------------------------------ * Mk-MRCCSD total energy = -149.973335397956 Heff Matrix -149.952240234756175 0.021095163199837 0.021095163199837 -149.952240234756175 Most important determinants in the wave function determinant eigenvector eigenvector^2 0 -0.707107 0.500000 |[22][][-][+][][2][2][2]> 1 0.707107 0.500000 |[22][][+][-][][2][2][2]> Timing for singles and doubles: 0.114729 s PSIMRCC job completed. Wall Time = 0.152094 s GEMM Time = 0.012901 s Psi4 stopped on: Tuesday, 01 October 2024 01:03PM Psi4 wall time for execution: 0:00:00.51 *** Psi4 exiting successfully. Buy a developer a beer!