#INFO: **** input file is /Users/pvjohnst/Molecules/ist-borazine/package/tier1/run_eomccsd_pyscf.py **** #!/usr/bin/env python3 """Tier 1 cross-check script (NOT RUN YET). EOM-EE-CCSD singlets + triplets (spin-adapted, RHF reference), PySCF >= 2.14, conventional integrals, frozen core = chemcore, default basis def2-SVP (def2-TZVP only for 1 and 11 if memory allows; vvvv ~ 6.5 GB for borazine/TZVP). Exploratory: NOT part of the frozen falsifier. Usage: python run_eomccsd_pyscf.py [--basis def2-svp] [--nroots 4] [--mem-mb 20000]""" import argparse, json, os, time, platform import numpy as np, pyscf from pyscf import gto, scf, cc, lib from pyscf.data import elements EV = 27.211386245988 p = argparse.ArgumentParser(); p.add_argument('id'); p.add_argument('--basis', default='def2-svp') p.add_argument('--nroots', type=int, default=4); p.add_argument('--mem-mb', type=int, default=20000) a = p.parse_args(); here = os.path.dirname(os.path.abspath(__file__)); os.makedirs(os.path.join(here, 'results'), exist_ok=True) atom = '\n'.join(open(os.path.join(here, '..', 'xyz', f'{a.id}.xyz')).read().splitlines()[2:]) mol = gto.M(atom=atom, basis=a.basis, verbose=4, max_memory=a.mem_mb, output=os.path.join(here, 'results', f'{a.id}_eomccsd_{a.basis}.log')) t0 = time.time(); mf = scf.RHF(mol); mf.conv_tol = 1e-10; mf.kernel(); assert mf.converged ncore = elements.chemcore(mol) mycc = cc.RCCSD(mf, frozen=ncore); mycc.conv_tol = 1e-8; mycc.max_memory = a.mem_mb; mycc.kernel(); assert mycc.converged es, _ = mycc.eomee_ccsd_singlet(nroots=a.nroots); et, _ = mycc.eomee_ccsd_triplet(nroots=a.nroots) out = dict(id=a.id, basis=a.basis, frozen_core=ncore, pyscf=pyscf.__version__, machine=platform.machine(), threads=lib.num_threads(), singlets_eV=[float(x)*EV for x in np.atleast_1d(es)], triplets_eV=[float(x)*EV for x in np.atleast_1d(et)], wall_s=time.time()-t0) out['dEST_meV'] = (out['singlets_eV'][0]-out['triplets_eV'][0])*1000 json.dump(out, open(os.path.join(here, 'results', f'{a.id}_eomccsd_{a.basis}.json'), 'w'), indent=1); print(json.dumps(out)) #INFO: ******************** input file end ******************** System: uname_result(system='Darwin', node='MacBookPro', release='27.0.0', version='Darwin Kernel Version 27.0.0: Tue Aug 11 21:22:49 PDT 2026; root:xnu-13432.1.9~1/RELEASE_ARM64_T6000', machine='arm64') Threads 1 Python 3.13.12 (main, Feb 3 2026, 17:53:27) [Clang 17.0.0 (clang-1700.6.3.2)] numpy 2.5.3 scipy 1.18.1 h5py 3.16.0 Date: Wed Sep 30 10:52:42 2026 PySCF version 2.14.0 PySCF path /Users/pvjohnst/Molecules/ist-borazine/.venv/lib/python3.13/site-packages/pyscf [CONFIG] conf_file None [INPUT] verbose = 4 [INPUT] num. atoms = 12 [INPUT] num. electrons = 42 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 N 0.000000000000 1.407318000000 0.000000000000 AA 0.000000000000 2.659445590171 0.000000000000 Bohr 0.0 [INPUT] 2 H 0.000000000000 2.416612000000 0.000000000000 AA 0.000000000000 4.566734829337 0.000000000000 Bohr 0.0 [INPUT] 3 N 1.218774000000 -0.703659000000 0.000000000000 AA 2.303149067741 -1.329722795085 0.000000000000 Bohr 0.0 [INPUT] 4 H 2.092847000000 -1.208306000000 0.000000000000 AA 3.954907650618 -2.283367414669 0.000000000000 Bohr 0.0 [INPUT] 5 N -1.218774000000 -0.703659000000 0.000000000000 AA -2.303149067741 -1.329722795085 0.000000000000 Bohr 0.0 [INPUT] 6 H -2.092847000000 -1.208306000000 0.000000000000 AA -3.954907650618 -2.283367414669 0.000000000000 Bohr 0.0 [INPUT] 7 B 1.253408000000 0.723655000000 0.000000000000 AA 2.368597842339 1.367509758672 0.000000000000 Bohr 0.0 [INPUT] 8 H 2.292570000000 1.323616000000 0.000000000000 AA 4.332329421394 2.501271734092 0.000000000000 Bohr 0.0 [INPUT] 9 B -1.253408000000 0.723655000000 0.000000000000 AA -2.368597842339 1.367509758672 0.000000000000 Bohr 0.0 [INPUT] 10 H -2.292570000000 1.323616000000 0.000000000000 AA -4.332329421394 2.501271734092 0.000000000000 Bohr 0.0 [INPUT] 11 B 0.000000000000 -1.447311000000 0.000000000000 AA 0.000000000000 -2.735021407070 0.000000000000 Bohr 0.0 [INPUT] 12 H 0.000000000000 -2.647232000000 0.000000000000 AA 0.000000000000 -5.002543468185 0.000000000000 Bohr 0.0 nuclear repulsion = 198.027441671617 number of shells = 90 number of NR pGTOs = 324 number of NR cGTOs = 222 basis = def2-tzvp ecp = {} CPU time: 0.52 ******** ******** method = RHF initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = diis_start_cycle = 1 diis_space = 8 diis_damp = 0 SCF conv_tol = 1e-10 SCF conv_tol_grad = None SCF max_cycles = 50 direct_scf = True direct_scf_tol = 1e-13 chkfile to save SCF result = /var/folders/pt/_6tpyv_s4fq59bnyj2rxl0nc0000gn/T/tmppvqt6f19 max_memory 24000 MB (current use 0 MB) Set gradient conv threshold to 1e-05 Initial guess from minao. init E= -242.50833265783 HOMO = -0.330825587146417 LUMO = 0.0635545401657055 gap/eV = 10.73163 cycle= 1 E= -241.172080281414 delta_E= 1.34 |g|= 0.464 |ddm|= 2.4 HOMO = -0.394312922064871 LUMO = 0.110079988584278 gap/eV = 13.72523 cycle= 2 E= -241.240044095307 delta_E= -0.068 |g|= 0.151 |ddm|= 0.458 HOMO = -0.424896743675296 LUMO = 0.108687332696723 gap/eV = 14.51956 cycle= 3 E= -241.246145185916 delta_E= -0.0061 |g|= 0.0691 |ddm|= 0.158 HOMO = -0.408823050579344 LUMO = 0.110736999779903 gap/eV = 14.13795 cycle= 4 E= -241.247329933985 delta_E= -0.00118 |g|= 0.00595 |ddm|= 0.0587 HOMO = -0.409761305689629 LUMO = 0.110561855743244 gap/eV = 14.15871 cycle= 5 E= -241.247346650185 delta_E= -1.67e-05 |g|= 0.00111 |ddm|= 0.0117 HOMO = -0.40977705913654 LUMO = 0.11056259303056 gap/eV = 14.15916 cycle= 6 E= -241.247347385462 delta_E= -7.35e-07 |g|= 0.000287 |ddm|= 0.00301 HOMO = -0.409740829713576 LUMO = 0.11056981588389 gap/eV = 14.15837 cycle= 7 E= -241.247347440538 delta_E= -5.51e-08 |g|= 9.73e-05 |ddm|= 0.000672 HOMO = -0.409752508563245 LUMO = 0.110569114748984 gap/eV = 14.15867 cycle= 8 E= -241.247347446489 delta_E= -5.95e-09 |g|= 2.65e-05 |ddm|= 0.000185 HOMO = -0.409753647354785 LUMO = 0.1105695446068 gap/eV = 14.15872 cycle= 9 E= -241.247347447093 delta_E= -6.05e-10 |g|= 4.78e-06 |ddm|= 4.45e-05 HOMO = -0.409754437150227 LUMO = 0.110569586048396 gap/eV = 14.15874 cycle= 10 E= -241.247347447112 delta_E= -1.81e-11 |g|= 7.68e-07 |ddm|= 8.52e-06 HOMO = -0.40975440278884 LUMO = 0.110569605022947 gap/eV = 14.15874 Extra cycle E= -241.247347447111 delta_E= 5.12e-13 |g|= 3e-07 |ddm|= 9.8e-07 converged SCF energy = -241.247347447111 ******** ******** CC2 = 0 CCSD nocc = 15, nmo = 216 frozen orbitals 6 max_cycle = 50 direct = 0 conv_tol = 1e-08 conv_tol_normt = 1e-05 diis_space = 6 diis_start_cycle = 0 diis_start_energy_diff = 1e+09 max_memory 24000 MB (current use 0 MB) Init t2, MP2 energy = -242.135941712918 E_corr(MP2) -0.888594265807246 Init E_corr(CCSD) = -0.888594265807294 cycle = 1 E_corr(CCSD) = -0.902298124076049 dE = -0.0137038583 norm(t1,t2) = 0.0701995 cycle = 2 E_corr(CCSD) = -0.923337677146537 dE = -0.0210395531 norm(t1,t2) = 0.0206829 cycle = 3 E_corr(CCSD) = -0.924818457264767 dE = -0.00148078012 norm(t1,t2) = 0.0122089 cycle = 4 E_corr(CCSD) = -0.927871007046312 dE = -0.00305254978 norm(t1,t2) = 0.00542515 cycle = 5 E_corr(CCSD) = -0.927890402936666 dE = -1.93958904e-05 norm(t1,t2) = 0.00203436 cycle = 6 E_corr(CCSD) = -0.927640078013539 dE = 0.000250324923 norm(t1,t2) = 0.000616077 cycle = 7 E_corr(CCSD) = -0.927628452059287 dE = 1.16259543e-05 norm(t1,t2) = 0.000180232 cycle = 8 E_corr(CCSD) = -0.927650128166094 dE = -2.16761068e-05 norm(t1,t2) = 5.11922e-05 cycle = 9 E_corr(CCSD) = -0.927646625101619 dE = 3.50306447e-06 norm(t1,t2) = 1.64915e-05 cycle = 10 E_corr(CCSD) = -0.927646979870886 dE = -3.54769267e-07 norm(t1,t2) = 4.71473e-06 cycle = 11 E_corr(CCSD) = -0.927646891052148 dE = 8.88187376e-08 norm(t1,t2) = 1.49848e-06 cycle = 12 E_corr(CCSD) = -0.927646811101316 dE = 7.99508325e-08 norm(t1,t2) = 5.47673e-07 cycle = 13 E_corr(CCSD) = -0.927646843809894 dE = -3.27085783e-08 norm(t1,t2) = 2.24379e-07 cycle = 14 E_corr(CCSD) = -0.927646846434696 dE = -2.62480149e-09 norm(t1,t2) = 5.96689e-08 CCSD converged E(CCSD) = -242.1749942935457 E_corr = -0.9276468464346956 ******** ******** max_space = 20 max_cycle = 50 conv_tol = 1e-08 partition = None max_memory 24000 MB (current use 0 MB) EOM-CCSD root 0 E = 0.2534696884152786 qpwt = 0.927875 conv = True EOM-CCSD root 1 E = 0.2919666668811345 qpwt = 0.946444 conv = True EOM-CCSD root 2 E = 0.2919668537048552 qpwt = 0.946444 conv = True EOM-CCSD root 3 E = 0.2996277230597737 qpwt = 0.93186 conv = True ******** ******** max_space = 20 max_cycle = 50 conv_tol = 1e-08 partition = None max_memory 24000 MB (current use 0 MB) EOM-CCSD root 0 E = 0.2552161179162267 qpwt = 0.927829 conv = True EOM-CCSD root 1 E = 0.2594037109690008 qpwt = 0.930686 conv = True EOM-CCSD root 2 E = 0.2842007818160042 qpwt = 0.936533 conv = True EOM-CCSD root 3 E = 0.2842013019751938 qpwt = 0.936539 conv = True