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Copy pathhigh_angular_momentum_benchmarks.txt
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high_angular_momentum_benchmarks.txt
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H
aV6Z: -0.499999 276396663 (PySCF, 127 functions), default settings
V7Z: -0.499999 73 (Feller notes: https://www.basissetexchange.org/notes/pv7z/)
aV7Z: -0.499999 75257458 (PySCF, 189 functions), default settings
aV8Z: -0.499999 966893 0254 (MRCC, 268 functions) scftol=16
aV8Z: -0.499999 966893 032 (CFOUR, 268 functions) largest density difference: 0.8092138071D-13
aV8Z: -0.499999 9668 (O'Mcs, 268 functions) default settings
aV8Z: -0.499999 966893 035 (PySCF, 268 functions) default settings
aV9Z: -0.499999 977357 4634 (MRCC, 367 functions) scftol=16
aV9Z: -0.499999 977354 436 (CFOUR, 367 functions) largest density difference: 0.4795608355D-12 <-- something is wrong
aV9Z: -0.499999 977357 468 (CFOUR, 367 functions) largest density difference: 0.6991439537D-09
aV9Z: -0.499999 9774 (O'Mcs, 367 functions) default settings
aV9Z: -0.499999 977357 467 (PySCF, 367 functions) default settings
V10Z(l): -0.499999 980658 2932 (MRCC, 366 functions) scftol=13
V10Z(l): -0.499999 980658 2714 (MRCC, 366 functions) scftol=16
V10Z(l): -0.499999 980658 264 (CFOUR, 366 functions) largest density difference: 0.3862285981D-12
V10Z(l); -0.499999 980658 278 (PySCF, 366 functions) default settings
V10Z: -0.499999 980658 282 (CFOUR, 385 functions) largest density difference: 0.6959182805D-12
V10Z: -0.499999 9806 (O'Mcs, 385 functions) default settings
V10Z: -0.499999 980658 278 (PySCF, 385 functions) default settings
aV10Z: -0.499999 9807 (O'Mcs, 485 functions) default settings
aV10Z: -0.499999 980721 463 (PySCF, 485 functions) default settings
========================================================================
N
aV7Z: -54.400932 322285158 (MRCC, 268 functions) itol=15
aV7Z: -54.400932 322293592 (CFOUR, 268 functions) largest density difference: 0.4502379025D-10, and still going down
aV8Z: -54.400933 736356357 (MRCC, 366 functions) itol=15
aV8Z: -54.400933 736359143 (CFOUR, 366 functions) largest density difference: 0.4816327892D-11, and still going down
========================================================================
O
aV7Z: -74.812392 7916845162 (MRCC, 268 functions)
aV7Z: -74.812392 791677667 (CFOUR, 268 functions) largest density difference: 0.1964164942D-10, and still going down
aV7Z: -74.812392 7916843 (PySCF, 268 functions)
aV8Z: -74.812395 3518996672 (MRCC, 366 functions)
aV8Z: -74.812395 351908577 (CFOUR, 366 functions, 110,596,892 2e- integrals)
aV8Z: -74.252562 251052822 (CFOUR, 366 functions, 79,454,280 2e- integrals)
aV8Z: -74.812395 351916 (PySCF, 366 functions)
aV9Z(l): -74.812395 933101143
aV9Z: MRCC: Error in Boys Function
aV9Z: -74.812395 933100035 (CFOUR, 485 functions, 780,867,410 2e- integrals), largest difference: 0.4328992026D-11
aV9Z: (need to check OMolcas! or Psi4)
aV9Z: -74.818979 817957 (PySCF, 485 functions)
========================================================================
C+
aCV7Z: −37.292289351 (Lesiuk)
aCV7Z: CFOUR: no convergence, even with NEWNORM, damp=500, damp=800, and NEWNORM+damp=800, 544,154,739 2e- integrals. 1 linear dependency removed.
========================================================================
H2
aV7Z: -1.133622 130465 3096 (MRCC, 378 functions)
aV7Z: -1.133622 130465 274 (CFOUR, 378 functions), 215,860,471 2e- integrals. density difference still going down.
aV7Z: -1.133622 130465 21 (PySCF, 378 functions)
aV8Z: -1.133623 147042 6230 (MRCC, 536 functions), but CI went bad at iteration 8, fort.55 = 214G
aV8Z: -1.133623 147042 702 (CFOUR, 536 functions), 1,166,851,117 2e- intelgrals. fort.55 = 431G
aV8Z: no convergence (CFOUR, 536 functions with NEWNORM, 620,143,834 2e- intagrals) 1 linear dependency removed.
aV8Z: (CFOUR, 536 functions , 826,640,666 2e- integrals).
aV8Z: -1.133623 1465 (O'Mcs, 536 functions) default settings
aV8Z: -1.133623 147042 61 (PySCF, 536 functions) Qiming's calculation
aV8Z: -1.133623 147038 1 (PySCF, 536 functions) default settings, Mine: delta_E= -3.17e-13 |g|= 2.33e-07 |ddm|= 1.79e-06, <S^2> = 3.5771386e-13 2S+1 = 1
aV9Z: -1.133623 283431 6635 (MRCC, 734 functions), but disk space ran out when writing fort.55
aV9Z: -1.133623 283431 317 (CFOUR, 734 functions), 4,210,210,177 2e- integrals. largest difference: 0.1055269899D-09
aV9Z: no convergence, even with newnorm (CFOUR, 734 functions), 21,893,009,858 2e- integrals. 8 linear dependencies removed.
aV9Z: -1.133623 2828 (O'Mcs, 734 functions), default settings (also got the divide-by-0 message in the inp.err). 4 hours in Seward.
aV9Z: -1.133623 283431 4 (PySCF, 734 functions), default settings (delta_E= -3.56e-13 |g|= 2.06e-07 |ddm|= 7.66e-07, <S^2> = 1.811884e-13 2S+1 = 1,WARN: Singularity detected in overlap matrix (condition number = 3.47e+08). SCF may be inaccurate and hard to converge.)
V10Z(l): -1.133623 256906 5965 (MRCC, 732 functions), fort.55 = 741G
V10Z(l): Failed (O'Mcs, 732 functions), Divided by 0 during SCF. Orthogonality violated. 2.5 hours in Seward.
V10Z: Failed (O'Mcs, 732 functions), Divided by 0 during SCF. Orthogonality violated. 7.5 hours in Seward.
aV10Z: Failed. (O'Mcs, 970 functions). Divided by 0 during SCF. Orthogonality violated
aV10Z: -1.133623 326980 43 (PySCF, 970 functions).
Different geometry:
aV10Z: -1.133637 35055 (G16, linear-dependence-threshold=1e-6)
aV10Z: -1.133637 76345 (G16, linear-dependence-threshold=1e-6, truncation error 3.68e-07)
aV10Z: -1.133637 63453 (G16, linear-dependence-threshold=1e-7)
aV10Z: -1.133637 63451 (Psi4, linear-dependence-threshold=1e-7, truncation error 8.42e-08)
Psi4 and G16 CISD vs Feller's?
========================================================================
H2O:
V2Z: -76.026778 796184 (CFOUR)
V2Z: -76.026778 8058109 (PySCF)
V3Z: -76.057139 157717828 (CFOUR, largest density difference: 0.7234213228D-12)
V3Z: -76.057139 1715038 (PySCF)
V4Z: -76.064804 289515365 (CFOUR, largest density difference: 0.7312483952D-12)
V4Z: -76.064804 3040493 (PySCF)
V5Z; -76.067059 736015565 (CFOUR, largest density difference: 0.8443912236D-11)
V5Z: -76.067059 7505436 (PySCF, 201 functions)
V6Z: -76.067375 933013153 (CFOUR, largest density difference: 0.5648764789D-10)
V6Z: -76.067375 9475302 (PySCF, 322 functions)
V7Z: -76.067426 448420 (CFOUR)
V7Z: -76.067426 4629317 (PySCF, 484 functions, default settings)
V8Z: -76.067449 342797545 (CFOUR, largest density difference: 0.8357944031D-08)
V8Z: -76.067449 3573026 (PySCF, 693 functions, default settings. 20 cores: CPU time for SCF 49030.52 sec, wall time 2478.49 sec)
V9Z: -76.067455 156192 (CFOUR)
V9Z: (PySCF, 957 functions, default settings. 20 cores:)
====================================================================================================================
H2O RHF CCSD CCSD(T) CCSDT
V2Z: -76.026778 796184
V7Z: 484 functions -76.067426 448421443 -76.373263 870108985 (largest density difference during SCF: 0.9471598506D-09)
-76.363594 225380 -76.373361 921771 -76.373263 907713 (CFOUR-MRCC)
V8Z: 693 functions -76.067449 342797545 (fort.55: 732 functions = 741G with itol effectively 12, 536 functions = 431G, we might need 800G)
V9Z: 957 functions -76.067455 156192 -76.364658 718284 -76.374481 284530 -76.374364 172144837 (24,198,597,624 2e- integrals, CFOUR-CFOUR)
-76.374364 172145 -76.374364 172145 (CFOUR-MRCC)