#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 11:14:00 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 = 9 [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 O 0.000000000000 1.372903000000 0.000000000000 AA 0.000000000000 2.594410665594 0.000000000000 Bohr 0.0 [INPUT] 2 O 1.188969000000 -0.686451000000 0.000000000000 AA 2.246825780598 -1.297204387934 0.000000000000 Bohr 0.0 [INPUT] 3 O -1.188969000000 -0.686451000000 0.000000000000 AA -2.246825780598 -1.297204387934 0.000000000000 Bohr 0.0 [INPUT] 4 B 1.189344000000 0.686668000000 0.000000000000 AA 2.247534427895 1.297614458503 0.000000000000 Bohr 0.0 [INPUT] 5 H 2.221725000000 1.282713000000 0.000000000000 AA 4.198451774099 2.423976266419 0.000000000000 Bohr 0.0 [INPUT] 6 B -1.189344000000 0.686668000000 0.000000000000 AA -2.247534427895 1.297614458503 0.000000000000 Bohr 0.0 [INPUT] 7 H -2.221725000000 1.282713000000 0.000000000000 AA -4.198451774099 2.423976266419 0.000000000000 Bohr 0.0 [INPUT] 8 B 0.000000000000 -1.373336000000 0.000000000000 AA 0.000000000000 -2.595228917006 0.000000000000 Bohr 0.0 [INPUT] 9 H 0.000000000000 -2.565427000000 0.000000000000 AA 0.000000000000 -4.847954422565 0.000000000000 Bohr 0.0 nuclear repulsion = 201.275495388918 number of shells = 78 number of NR pGTOs = 300 number of NR cGTOs = 204 basis = def2-tzvp ecp = {} CPU time: 0.50 ******** ******** 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/tmp1k49retd max_memory 24000 MB (current use 0 MB) Set gradient conv threshold to 1e-05 Initial guess from minao. init E= -302.051849242109 HOMO = -0.408355425467392 LUMO = 0.0524484936691336 gap/eV = 12.53911 cycle= 1 E= -300.675840603957 delta_E= 1.38 |g|= 0.81 |ddm|= 2.26 HOMO = -0.463162421666609 LUMO = 0.100609231246629 gap/eV = 15.34101 cycle= 2 E= -300.790100154832 delta_E= -0.114 |g|= 0.438 |ddm|= 0.801 HOMO = -0.507230287951069 LUMO = 0.107048146250127 gap/eV = 16.71537 cycle= 3 E= -300.821053337044 delta_E= -0.031 |g|= 0.0651 |ddm|= 0.205 HOMO = -0.499666115049901 LUMO = 0.108652487402336 gap/eV = 16.55319 cycle= 4 E= -300.822530301308 delta_E= -0.00148 |g|= 0.0114 |ddm|= 0.103 HOMO = -0.502171110541186 LUMO = 0.107930116523417 gap/eV = 16.60170 cycle= 5 E= -300.822578287222 delta_E= -4.8e-05 |g|= 0.00255 |ddm|= 0.02 HOMO = -0.502259475708453 LUMO = 0.107966312741269 gap/eV = 16.60509 cycle= 6 E= -300.822581480766 delta_E= -3.19e-06 |g|= 0.000642 |ddm|= 0.00418 HOMO = -0.502308016108996 LUMO = 0.107966363154261 gap/eV = 16.60641 cycle= 7 E= -300.822581682494 delta_E= -2.02e-07 |g|= 0.000124 |ddm|= 0.00163 HOMO = -0.502316495726645 LUMO = 0.107967037028221 gap/eV = 16.60666 cycle= 8 E= -300.822581693814 delta_E= -1.13e-08 |g|= 2.29e-05 |ddm|= 0.000327 HOMO = -0.502318318029292 LUMO = 0.107967026731462 gap/eV = 16.60671 cycle= 9 E= -300.82258169422 delta_E= -4.07e-10 |g|= 3.98e-06 |ddm|= 5.28e-05 HOMO = -0.502318658388064 LUMO = 0.107967024157893 gap/eV = 16.60672 cycle= 10 E= -300.822581694228 delta_E= -7.73e-12 |g|= 6.15e-07 |ddm|= 1.52e-05 HOMO = -0.502318622824462 LUMO = 0.107967036388828 gap/eV = 16.60672 Extra cycle E= -300.822581694229 delta_E= -8.53e-13 |g|= 2.45e-07 |ddm|= 9.89e-07 converged SCF energy = -300.822581694229 ******** ******** CC2 = 0 CCSD nocc = 15, nmo = 198 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 = -301.778141961227 E_corr(MP2) -0.95556026699795 Init E_corr(CCSD) = -0.955560266997947 cycle = 1 E_corr(CCSD) = -0.95137600115254 dE = 0.00418426585 norm(t1,t2) = 0.0752763 cycle = 2 E_corr(CCSD) = -0.975898585988894 dE = -0.0245225848 norm(t1,t2) = 0.0216697 cycle = 3 E_corr(CCSD) = -0.975864181338138 dE = 3.44046508e-05 norm(t1,t2) = 0.0130777 cycle = 4 E_corr(CCSD) = -0.978790200330374 dE = -0.00292601899 norm(t1,t2) = 0.00536782 cycle = 5 E_corr(CCSD) = -0.978909381891794 dE = -0.000119181561 norm(t1,t2) = 0.00154657 cycle = 6 E_corr(CCSD) = -0.978693866758254 dE = 0.000215515134 norm(t1,t2) = 0.000496978 cycle = 7 E_corr(CCSD) = -0.978668982336177 dE = 2.48844221e-05 norm(t1,t2) = 0.000144893 cycle = 8 E_corr(CCSD) = -0.978689615618134 dE = -2.0633282e-05 norm(t1,t2) = 4.35536e-05 cycle = 9 E_corr(CCSD) = -0.978688733489012 dE = 8.82129122e-07 norm(t1,t2) = 1.82177e-05 cycle = 10 E_corr(CCSD) = -0.978688235441713 dE = 4.98047298e-07 norm(t1,t2) = 4.93066e-06 cycle = 11 E_corr(CCSD) = -0.978688177403918 dE = 5.80377952e-08 norm(t1,t2) = 1.57282e-06 cycle = 12 E_corr(CCSD) = -0.978688070731884 dE = 1.06672034e-07 norm(t1,t2) = 5.6821e-07 cycle = 13 E_corr(CCSD) = -0.978688095031102 dE = -2.42992182e-08 norm(t1,t2) = 2.05595e-07 cycle = 14 E_corr(CCSD) = -0.978688099356496 dE = -4.32539371e-09 norm(t1,t2) = 7.11464e-08 CCSD converged E(CCSD) = -301.8012697935853 E_corr = -0.9786880993564961 ******** ******** 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 = 0.2997004833585147 qpwt = 0.938115 conv = True EOM-CCSD root 1 E = 0.3003987508701843 qpwt = 0.944936 conv = True EOM-CCSD root 2 E = 0.3015951147862856 qpwt = 0.941917 conv = True EOM-CCSD root 3 E = 0.3015951244236419 qpwt = 0.941917 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 = 0.2805623897970489 qpwt = 0.94625 conv = True EOM-CCSD root 1 E = 0.2875757788967258 qpwt = 0.940592 conv = True EOM-CCSD root 2 E = 0.2875759293462974 qpwt = 0.940594 conv = True EOM-CCSD root 3 E = 0.3005673383679117 qpwt = 0.920474 conv = True