#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 08:06:45 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 = 24 [INPUT] num. electrons = 94 [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 B 0.000000000000 2.498899000000 -1.467212000000 AA 0.000000000000 4.722234722950 -2.772628846675 Bohr 0.0 [INPUT] 2 H 0.000000000000 2.510761000000 -2.665555000000 AA 0.000000000000 4.744650654239 -5.037168919965 Bohr 0.0 [INPUT] 3 B 0.000000000000 0.000000000000 -1.458884000000 AA 0.000000000000 0.000000000000 -2.756891207510 Bohr 0.0 [INPUT] 4 H 0.000000000000 0.000000000000 -2.656463000000 AA 0.000000000000 0.000000000000 -5.019987530040 Bohr 0.0 [INPUT] 5 B 0.000000000000 -2.498899000000 -1.467212000000 AA 0.000000000000 -4.722234722950 -2.772628846675 Bohr 0.0 [INPUT] 6 H 0.000000000000 -2.510761000000 -2.665555000000 AA 0.000000000000 -4.744650654239 -5.037168919965 Bohr 0.0 [INPUT] 7 B 0.000000000000 3.763164000000 0.697815000000 AA 0.000000000000 7.111349321823 1.318679235613 Bohr 0.0 [INPUT] 8 H 0.000000000000 4.806100000000 1.291366000000 AA 0.000000000000 9.082212727272 2.440328066575 Bohr 0.0 [INPUT] 9 B 0.000000000000 1.255135000000 0.709193000000 AA 0.000000000000 2.371861399356 1.340180539459 Bohr 0.0 [INPUT] 10 B 0.000000000000 -1.255135000000 0.709193000000 AA 0.000000000000 -2.371861399356 1.340180539459 Bohr 0.0 [INPUT] 11 B 0.000000000000 -3.763164000000 0.697815000000 AA 0.000000000000 -7.111349321823 1.318679235613 Bohr 0.0 [INPUT] 12 H 0.000000000000 -4.806100000000 1.291366000000 AA 0.000000000000 -9.082212727272 2.440328066575 Bohr 0.0 [INPUT] 13 N 0.000000000000 2.520291000000 1.390656000000 AA 0.000000000000 4.762659744206 2.627958973483 Bohr 0.0 [INPUT] 14 H 0.000000000000 2.541489000000 2.400440000000 AA 0.000000000000 4.802718158595 4.536174178451 Bohr 0.0 [INPUT] 15 N 0.000000000000 0.000000000000 1.398152000000 AA 0.000000000000 0.000000000000 2.642124360513 Bohr 0.0 [INPUT] 16 H 0.000000000000 0.000000000000 2.409010000000 AA 0.000000000000 0.000000000000 4.552369131338 Bohr 0.0 [INPUT] 17 N 0.000000000000 -2.520291000000 1.390656000000 AA 0.000000000000 -4.762659744206 2.627958973483 Bohr 0.0 [INPUT] 18 H 0.000000000000 -2.541489000000 2.400440000000 AA 0.000000000000 -4.802718158595 4.536174178451 Bohr 0.0 [INPUT] 19 N 0.000000000000 3.718187000000 -0.731077000000 AA 0.000000000000 7.026355109918 -1.381535305969 Bohr 0.0 [INPUT] 20 H 0.000000000000 4.587596000000 -1.243772000000 AA 0.000000000000 8.669300010150 -2.350388441403 Bohr 0.0 [INPUT] 21 N 0.000000000000 1.249682000000 -0.745872000000 AA 0.000000000000 2.361556722799 -1.409493803982 Bohr 0.0 [INPUT] 22 N 0.000000000000 -1.249682000000 -0.745872000000 AA 0.000000000000 -2.361556722799 -1.409493803982 Bohr 0.0 [INPUT] 23 N 0.000000000000 -3.718187000000 -0.731077000000 AA 0.000000000000 -7.026355109918 -1.381535305969 Bohr 0.0 [INPUT] 24 H 0.000000000000 -4.587596000000 -1.243772000000 AA 0.000000000000 -8.669300010150 -2.350388441403 Bohr 0.0 nuclear repulsion = 749.252586190406 number of shells = 114 number of NR pGTOs = 406 number of NR cGTOs = 246 basis = def2-svp ecp = {} CPU time: 1.01 ******** ******** 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/tmpzm70h4k3 max_memory 24000 MB (current use 0 MB) Set gradient conv threshold to 1e-05 Initial guess from minao. init E= -563.725908168828 HOMO = -0.295733327701743 LUMO = 0.0442741136430063 gap/eV = 9.25207 cycle= 1 E= -559.880130011838 delta_E= 3.85 |g|= 0.709 |ddm|= 5.21 HOMO = -0.364402813762615 LUMO = 0.137085629849098 gap/eV = 13.64620 cycle= 2 E= -560.041570908048 delta_E= -0.161 |g|= 0.208 |ddm|= 0.864 HOMO = -0.389799359461144 LUMO = 0.134527889571651 gap/eV = 14.26767 cycle= 3 E= -560.054317211133 delta_E= -0.0127 |g|= 0.0927 |ddm|= 0.282 HOMO = -0.375229962940728 LUMO = 0.141003738074196 gap/eV = 14.04743 cycle= 4 E= -560.056487727055 delta_E= -0.00217 |g|= 0.00871 |ddm|= 0.0975 HOMO = -0.376403196100565 LUMO = 0.140446379371545 gap/eV = 14.06419 cycle= 5 E= -560.056517176004 delta_E= -2.94e-05 |g|= 0.00252 |ddm|= 0.0154 HOMO = -0.376672933408269 LUMO = 0.140426910943516 gap/eV = 14.07100 cycle= 6 E= -560.056519031404 delta_E= -1.86e-06 |g|= 0.000729 |ddm|= 0.00352 HOMO = -0.3765911791893 LUMO = 0.140441743269749 gap/eV = 14.06918 cycle= 7 E= -560.056519211685 delta_E= -1.8e-07 |g|= 0.000151 |ddm|= 0.00118 HOMO = -0.376608723242291 LUMO = 0.140460978326159 gap/eV = 14.07018 cycle= 8 E= -560.056519225032 delta_E= -1.33e-08 |g|= 5.96e-05 |ddm|= 0.000291 HOMO = -0.376609090307689 LUMO = 0.140459948685978 gap/eV = 14.07017 cycle= 9 E= -560.056519227157 delta_E= -2.13e-09 |g|= 1.68e-05 |ddm|= 0.000104 HOMO = -0.376610711698263 LUMO = 0.140459751847025 gap/eV = 14.07020 cycle= 10 E= -560.056519227357 delta_E= -2.01e-10 |g|= 5.48e-06 |ddm|= 3.18e-05 HOMO = -0.376610974174669 LUMO = 0.140460192527254 gap/eV = 14.07022 cycle= 11 E= -560.05651922737 delta_E= -1.32e-11 |g|= 1.5e-06 |ddm|= 8.66e-06 HOMO = -0.37661097217193 LUMO = 0.140460151742707 gap/eV = 14.07022 Extra cycle E= -560.056519227373 delta_E= -2.73e-12 |g|= 7.99e-07 |ddm|= 2.07e-06 converged SCF energy = -560.056519227373 ******** ******** CC2 = 0 CCSD nocc = 33, nmo = 232 frozen orbitals 14 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 = -561.733802545963 E_corr(MP2) -1.6772833185899 Init E_corr(CCSD) = -1.67728331859011 cycle = 1 E_corr(CCSD) = -1.7142444625016 dE = -0.0369611439 norm(t1,t2) = 0.107358 cycle = 2 E_corr(CCSD) = -1.75515034973913 dE = -0.0409058872 norm(t1,t2) = 0.0304621 cycle = 3 E_corr(CCSD) = -1.75951652758829 dE = -0.00436617785 norm(t1,t2) = 0.0183856 cycle = 4 E_corr(CCSD) = -1.76652591000891 dE = -0.00700938242 norm(t1,t2) = 0.00790688 cycle = 5 E_corr(CCSD) = -1.76633939394963 dE = 0.000186516059 norm(t1,t2) = 0.00266667 cycle = 6 E_corr(CCSD) = -1.76593714103415 dE = 0.000402252915 norm(t1,t2) = 0.000946471 cycle = 7 E_corr(CCSD) = -1.76592671767429 dE = 1.04233599e-05 norm(t1,t2) = 0.000299187 cycle = 8 E_corr(CCSD) = -1.76595337589691 dE = -2.66582226e-05 norm(t1,t2) = 0.000112897 cycle = 9 E_corr(CCSD) = -1.76595669746858 dE = -3.32157167e-06 norm(t1,t2) = 5.53932e-05 cycle = 10 E_corr(CCSD) = -1.7659564068612 dE = 2.90607377e-07 norm(t1,t2) = 2.15827e-05 cycle = 11 E_corr(CCSD) = -1.7659558260073 dE = 5.80853902e-07 norm(t1,t2) = 9.04944e-06 cycle = 12 E_corr(CCSD) = -1.76595521647364 dE = 6.09533655e-07 norm(t1,t2) = 4.0764e-06 cycle = 13 E_corr(CCSD) = -1.76595523998354 dE = -2.35098956e-08 norm(t1,t2) = 1.60786e-06 cycle = 14 E_corr(CCSD) = -1.76595520309935 dE = 3.68841855e-08 norm(t1,t2) = 6.92407e-07 cycle = 15 E_corr(CCSD) = -1.76595521507766 dE = -1.19783068e-08 norm(t1,t2) = 2.56264e-07 cycle = 16 E_corr(CCSD) = -1.76595522388321 dE = -8.8055474e-09 norm(t1,t2) = 9.85437e-08 CCSD converged E(CCSD) = -561.8224744512564 E_corr = -1.765955223883207 ******** ******** 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 = 0.2464476830874392 qpwt = 0.929079 conv = True EOM-CCSD root 1 E = 0.2486726940258733 qpwt = 0.925937 conv = True EOM-CCSD root 2 E = 0.2699857391339569 qpwt = 0.930413 conv = True EOM-CCSD root 3 E = 0.2838914347933593 qpwt = 0.948254 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 = 0.2395965518187567 qpwt = 0.922158 conv = True EOM-CCSD root 1 E = 0.2457847017941662 qpwt = 0.927789 conv = True EOM-CCSD root 2 E = 0.2502425874471738 qpwt = 0.923585 conv = True EOM-CCSD root 3 E = 0.2642515969326591 qpwt = 0.92536 conv = True