----------------------------------------------------------------------- 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: Wednesday, 02 October 2024 07:56PM Process ID: 7409 Host: localhost.localdomain PSIDATADIR: /home/qjq/psi4-1.9/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- memory 40GB molecule o2 { 0 3 O O 1 2.265122720724 units au symmetry c1 } set { basis cc-pvdz } set mcscf { reference rohf docc [7] # Doubly occupied MOs socc [2] # Singly occupied MOs } set psimrcc { corr_wfn ccsd # Do Mk-MRCCSD frozen_docc [2] # Frozen MOs restricted_docc [5] # Doubly occupied MOs active [2] # Active MOs frozen_uocc [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 37.253 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 Wed Oct 2 19:56:09 2024 ------------------------------------------ MCSCF: a self-consistent field program written by Francesco A. Evangelista ------------------------------------------ MOs per irrep: A Total ---------------------------------------------------------------------------- Total 28 28 Doubly Occupied 7 7 Active/Singly Occupied 2 2 ---------------------------------------------------------------------------- Running an SCF calculation Generated 406 pairs Distributed as [406 A] batch 0 pq = [ 0, 406] index = [ 0, 82621] Allocated the PK matrix (82621 elements) Allocated the K matrix (82621 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 -140.624117364422 -140.624117364422 0.110333057157 Setting level shift to 0.000 S @SCF 1 -147.325056405399 -6.700939040977 0.105162011854 Setting level shift to 0.000 S @SCF 2 -149.335031214574 -2.009974809175 0.046227564293 Setting level shift to 0.000 S @SCF 3 -149.570052284925 -0.235021070351 0.015969672165 Setting level shift to 0.000 S @SCF 4 -149.604644140627 -0.034591855702 0.005661293069 Setting level shift to 0.000 S @SCF 5 -149.609021108330 -0.004376967702 0.002120314773 Setting level shift to 0.000 S @SCF 6 -149.609602645507 -0.000581537178 0.000761046890 Setting level shift to 0.000 S/E @SCF 7 -149.609678566950 -0.000075921443 0.000274778838 Setting level shift to 0.000 S/E @SCF 8 -149.609690064366 -0.000011497415 0.000075111495 Setting level shift to 0.000 S/E @SCF 9 -149.609690064447 -0.000000000082 0.000000248524 Setting level shift to 0.000 S/E @SCF 10 -149.609690064449 -0.000000000002 0.000000041993 Setting level shift to 0.000 S/E @SCF 11 -149.609690064449 0.000000000000 0.000000007848 Setting level shift to 0.000 S/E @SCF 12 -149.609690064449 0.000000000000 0.000000001092 Setting level shift to 0.000 S/E @SCF 13 -149.609690064449 -0.000000000000 0.000000000029 Setting level shift to 0.000 S/E @SCF 14 -149.609690064449 0.000000000000 0.000000000007 Setting level shift to 0.000 S/E @SCF 15 -149.609690064449 0.000000000000 0.000000000003 Setting level shift to 0.000 S/E @SCF 16 -149.609690064449 -0.000000000000 0.000000000001 ========================================================================================= * 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 A 2 -20.725060 A 3 -1.661378 A 4 -1.094627 A 5 -0.731932 A 6 -0.705425 A 7 -0.705425 A Active orbitals 8 -0.203380 A 9 -0.203380 A Unoccupied orbitals 10 0.475271 A 11 1.082900 A 12 1.109796 A 13 1.109796 A 14 1.149539 A 15 1.217286 A 16 1.217286 A 17 1.327005 A 18 1.980283 A 19 2.402190 A 20 2.402190 A 21 2.678530 A 22 2.678530 A 23 3.014347 A 24 3.014347 A 25 3.205309 A 26 3.695682 A 27 3.695682 A 28 4.193522 A ========================================================================= MCSCF Execution Completed. *** tstop() called on localhost.localdomain at Wed Oct 2 19:56:09 2024 Module time: user time = 0.04 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.04 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 = 1 root = 0 nso = 28 nmo = 28 nael = 8 nbel = 8 nactive_ael = 1 nactive_bel = 1 Details of the Computation: ------------------------------------------------------------------------------ MOs per irrep: A Total ------------------------------------------------------------------------------ Total 28 28 Frozen Occupied 2 2 Doubly Occupied 5 5 Active 2 2 External 19 19 Frozen Virtual 0 0 Model space ------------------------------------------------------------------------------ 0 |[2222202]> 1 |[22222-+]> 2 |[22222+-]> 3 |[2222220]> ============================================================================== Allocated work array of size 0.16 MiB Allocated buffer array of size 1926.41 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 = 37979835800 bytes Memory available for presorting = 28484876850 bytes (75.0%) Memory required for in-core presort = 660968 bytes Presorting is not required Reading irreps 0 -> 0 (47994 non-zero integrals) Sorting integrals: Memory available = 37979835800 bytes Memory available for sorting = 18989917900 bytes (50.0%) Pass 1: Setting up the matrix list: added 100 matrices blocks Integrals from irreps 0 -> 0 will be read in core Frozen-core energy = -130.572801309 Computing storage strategy: Input memory = 40000000000 bytes Free memory = 37979835800 bytes Free memory available for matrices = 36840440726 bytes ( 97%) Memory required by fock matrices = 76400 bytes Memory required by integrals = 7810600 bytes Memory required by other matrices = 32800480 bytes Memory required for in-core algorithm = 40687480 bytes PSIMRCC will perform a full in-core computation Module PSIMRCC Options: ---------------------------------------------------------------------------- ACTIVE => [ 2 ] ! 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 => [ 2 ] ! FROZEN_UOCC => [ 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 => [ 5 ] ! 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 => (empty) WRITER_FILE_LABEL => (empty) ZERO_INTERNAL_AMPS => (empty) Heff Matrix -149.538338502686 -0.000000000000 -0.000000000000 0.023783853921 -0.000000000000 -149.585906210528 0.023783853921 -0.000000000000 -0.000000000000 0.023783853921 -149.585906210528 -0.000000000000 0.023783853921 -0.000000000000 -0.000000000000 -149.538338502686 Left Matrix 0.000000000000 -0.707106778968 0.000000000000 0.707106781187 0.707106781187 0.000056004942 -0.707106781187 -0.000000000000 -0.707106781187 0.000056004942 -0.707106781186 -0.000000000000 0.000000000000 0.707106778970 -0.000000000000 0.707106781186 Right Matrix -0.000000000000 -0.707106781186 0.000056004942 0.707106781187 0.707106781186 -0.000000000000 -0.707106778969 -0.000000000000 -0.707106781187 -0.000000000000 -0.707106778969 -0.000000000000 0.000000000000 0.707106781187 -0.000056004942 0.707106781186 Real Imaginary -149.609690064449 0.000000000000 -149.562122356607 0.000000000000 -149.562122356607 0.000000000000 -149.514554648765 0.000000000000 The eigenvalue for root 0 is -149.609690064449 (0.000000000000) Heff Matrix -149.538338502685690 -0.000000000000000 -0.000000000000000 0.023783853921007 -0.000000000000000 -149.585906210527781 0.023783853921007 -0.000000000000000 -0.000000000000000 0.023783853921007 -149.585906210527781 -0.000000000000000 0.023783853921007 -0.000000000000000 -0.000000000000000 -149.538338502685804 Most important determinants in the wave function determinant eigenvector eigenvector^2 2 -0.707107 0.500000 |[22222+-]> 1 0.707107 0.500000 |[22222-+]> 3 0.000000 0.000000 |[2222220]> 0 -0.000000 0.000000 |[2222202]> ============================================================================== 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 -149.987840020031 -3.7815e-01 6.597e-02 4.447e-01 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 2 -149.957853074954 2.9987e-02 4.254e-02 1.355e+03 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 3 310565747568046.875000000000 3.1057e+14 2.318e+03 1.593e+16 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 4 4749409187787497607423567180333056.000000000000 4.7494e+33 5.435e+17 1.955e+35 0 Tikhonow regularization turned on. Omega = 0.000e+00 S @CC 5 -3079475761904993843875684914619744256.000000000000 -3.0842e+36 7.302e+18 5.728e+49 1 S