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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec

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Pierre-Francois Loos 2021-07-26 17:08:50 +02:00
commit 75bb0f8dc2
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75
Data/CC_cc-pvdz.txt
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@ -31,11 +31,17 @@ CCSD[T] -193.5445243262 -0.7362045408
CCSD(T) -193.5438903507 -0.7355705652
R-CCSD[T] -193.5378570028 -0.7295372174
R-CCSD(T) -193.5373549904 -0.7290352049
CR-CCSD[T] -193.5357596466 -0.7274398611
CR-CCSD(T) -193.5352812197 -0.7269614343
CCSD(TQ),B -193.5443570505 -0.7360372650
R1-CCSD(TQ),A -193.5371158817 -0.7287960963
R1-CCSD(TQ),B -193.5370960385 -0.7287762531
R2-CCSD(TQ),A -193.5373606574 -0.7290408720
R2-CCSD(TQ),B -193.5373095301 -0.7289897447
CR-CCSD(TQ),A -193.5373607357 -0.7290409503
CR-CCSD(TQ),B -193.5373354953 -0.7290157099
CR-CC(2,3),A -193.5402062615 -0.7318864761
CR-CC(2,3) -193.5439476033 -0.7356278178
=====
@ -69,11 +75,17 @@ CCSD[T] -229.4086105533 -0.7652979707
CCSD(T) -229.4073470629 -0.7640344803
R-CCSD[T] -229.4019528090 -0.7586402265
R-CCSD(T) -229.4009408311 -0.7576282485
CR-CCSD[T] -229.3995940322 -0.7562814496
CR-CCSD(T) -229.3986918231 -0.7553792406
CCSD(TQ),B -229.4077927640 -0.7644801815
R1-CCSD(TQ),A -229.4007307328 -0.7574181502
R1-CCSD(TQ),B -229.4007277896 -0.7574152071
R2-CCSD(TQ),A -229.4012711927 -0.7579586102
R2-CCSD(TQ),B -229.4011607715 -0.7578481889
CR-CCSD(TQ),A -229.4013521348 -0.7580395522
CR-CCSD(TQ),B -229.4012648895 -0.7579523069
CR-CC(2,3),A -229.4036412228 -0.7603286403
CR-CC(2,3) -229.4074963565 -0.7641837740
=========
@ -107,11 +119,17 @@ CCSD[T] -225.6108278651 -0.7754711401
CCSD(T) -225.6098793518 -0.7745226269
R-CCSD[T] -225.6039712374 -0.7686145124
R-CCSD(T) -225.6032078455 -0.7678511205
CR-CCSD[T] -225.6014738193 -0.7661170944
CR-CCSD(T) -225.6007786664 -0.7654219414
CCSD(TQ),B -225.6104275857 -0.7750708607
R1-CCSD(TQ),A -225.6030313956 -0.7676746706
R1-CCSD(TQ),B -225.6030424564 -0.7676857314
R2-CCSD(TQ),A -225.6035079574 -0.7681512324
R2-CCSD(TQ),B -225.6033739243 -0.7680171993
CR-CCSD(TQ),A -225.6035072311 -0.7681505061
CR-CCSD(TQ),B -225.6034011970 -0.7680444720
CR-CC(2,3),A -225.6058165987 -0.7704598738
CR-CC(2,3) -225.6098254290 -0.7744687040
=======
@ -146,11 +164,17 @@ CCSD[T] -209.5842802107 -0.7556655107
CCSD(T) -209.5835546200 -0.7549399199
R-CCSD[T] -209.5776642284 -0.7490495283
R-CCSD(T) -209.5770820626 -0.7484673625
CR-CCSD[T] -209.5753343077 -0.7467196077
CR-CCSD(T) -209.5747964783 -0.7461817782
CCSD(TQ),B -209.5840448744 -0.7554301744
R1-CCSD(TQ),A -209.5768727045 -0.7482580045
R1-CCSD(TQ),B -209.5768771835 -0.7482624835
R2-CCSD(TQ),A -209.5772338327 -0.7486191326
R2-CCSD(TQ),B -209.5771293561 -0.7485146561
CR-CCSD(TQ),A -209.5772279583 -0.7486132582
CR-CCSD(TQ),B -209.5771493668 -0.7485346667
CR-CC(2,3),A -209.5796802181 -0.7510655180
CR-CC(2,3) -209.5835387709 -0.7549240708
=========
@ -184,11 +208,18 @@ CCSD[T] -552.0466471061 -0.7256446632
CCSD(T) -552.0458123011 -0.7248098582
R-CCSD[T] -552.0393229199 -0.7183204770
R-CCSD(T) -552.0386602703 -0.7176578274
CR-CCSD[T] -552.0369110307 -0.7159085879
CR-CCSD(T) -552.0362989736 -0.7152965307
CCSD(TQ),B -552.0462260016 -0.7252235587
R1-CCSD(TQ),A -552.0382928991 -0.7172904562
R1-CCSD(TQ),B -552.0383031587 -0.7173007158
R2-CCSD(TQ),A -552.0386771706 -0.7176747277
R2-CCSD(TQ),B -552.0385749619 -0.7175725190
CR-CCSD(TQ),A -552.0387322148 -0.7177297719
CR-CCSD(TQ),B -552.0386585491 -0.7176561063
CR-CC(2,3),A -552.0416483694 -0.7206459265
CR-CC(2,3) Y: -552.0458620548 -0.7248596119
=======
Benzene
@ -224,11 +255,17 @@ CCSD[T] -231.5804698197 -0.8582248386
CCSD(T) -231.5797739196 -0.8575289386
R-CCSD[T] -231.5711846669 -0.8489396858
R-CCSD(T) -231.5706457581 -0.8484007771
CR-CCSD[T] -231.5684663994 -0.8462214183
CR-CCSD(T) -231.5679510449 -0.8457060638
CCSD(TQ),B -231.5800226873 -0.8577777063
R1-CCSD(TQ),A -231.5698779665 -0.8476329854
R1-CCSD(TQ),B -231.5698721480 -0.8476271670
R2-CCSD(TQ),A -231.5702396056 -0.8479946246
R2-CCSD(TQ),B -231.5700968675 -0.8478518864
CR-CCSD(TQ),A -231.5702513530 -0.8480063720
CR-CCSD(TQ),B -231.5701400000 -0.8478950189
CR-CC(2,3),A -231.5748534344 -0.8526084534
CR-CC(2,3) -231.5791787233 -0.8569337423
========
@ -263,11 +300,17 @@ CCSD[T] -263.6034413070 -0.9004303611
CCSD(T) -263.6024317808 -0.8994208348
R-CCSD[T] -263.5934869966 -0.8904760506
R-CCSD(T) -263.5927036682 -0.8896927223
CR-CCSD[T] -263.5904282802 -0.8874173342
CR-CCSD(T) -263.5896914486 -0.8866805026
CCSD(TQ),B -263.6028552873 -0.8998443413
R1-CCSD(TQ),A -263.5920040986 -0.8889931526
R1-CCSD(TQ),B -263.5920165738 -0.8890056278
R2-CCSD(TQ),A -263.5925816541 -0.8895707081
R2-CCSD(TQ),B -263.5923704825 -0.8893595365
CR-CCSD(TQ),A -263.5925928754 -0.8895819294
CR-CCSD(TQ),B -263.5924198168 -0.8894088709
CR-CC(2,3),A -263.5970059328 -0.8939949868
CR-CC(2,3) -263.6017227985 -0.8987118525
==========
@ -302,11 +345,17 @@ CCSD[T] -263.5750081022 -0.9051346468
CCSD(T) -263.5739685173 -0.9040950620
R-CCSD[T] -263.5647306034 -0.8948571481
R-CCSD(T) -263.5639261215 -0.8940526661
CR-CCSD[T] -263.5616048918 -0.8917314365
CR-CCSD(T) -263.5608473759 -0.8909739205
CCSD(TQ),B -263.5744545990 -0.9045811436
R1-CCSD(TQ),A -263.5632356454 -0.8933621901
R1-CCSD(TQ),B -263.5632427278 -0.8933692724
R2-CCSD(TQ),A -263.5638313386 -0.8939578832
R2-CCSD(TQ),B -263.5636020954 -0.8937286400
CR-CCSD(TQ),A -263.5638428171 -0.8939693617
CR-CCSD(TQ),B -263.5636548399 -0.8937813845
CR-CC(2,3),A -263.5683698364 -0.8984963810
CR-CC(2,3) -263.5731733265 -0.9032998712
========
@ -342,11 +391,17 @@ CCSD[T] -247.5938457563 -0.8786610490
CCSD(T) -247.5929169946 -0.8777322873
R-CCSD[T] -247.5842095725 -0.8690248653
R-CCSD(T) -247.5834864199 -0.8683017127
CR-CCSD[T] -247.5813079083 -0.8661232011
CR-CCSD(T) -247.5806342383 -0.8654495310
CCSD(TQ),B -247.5932141222 -0.8780294149
R1-CCSD(TQ),A -247.5827278301 -0.8675431229
R1-CCSD(TQ),B -247.5827345106 -0.8675498034
R2-CCSD(TQ),A -247.5832042324 -0.8680195252
R2-CCSD(TQ),B -247.5830339582 -0.8678492510
CR-CCSD(TQ),A -247.5832172062 -0.8680324990
CR-CCSD(TQ),B -247.5830798484 -0.8678951412
CR-CC(2,3),A -247.5877458871 -0.8725611799
CR-CC(2,3) -247.5922426320 -0.8770579247
==========
@ -381,11 +436,17 @@ CCSD[T] -263.6111505052 -0.8974977037
CCSD(T) -263.6098781612 -0.8962253597
R-CCSD[T] -263.6011437775 -0.8874909761
R-CCSD(T) -263.6001444137 -0.8864916123
CR-CCSD[T] -263.5980410067 -0.8843882053
CR-CCSD(T) -263.5971390054 -0.8834862040
CCSD(TQ),B -263.6101607033 -0.8965079019
R1-CCSD(TQ),A -263.5993553459 -0.8857025445
R1-CCSD(TQ),B -263.5993805319 -0.8857277305
R2-CCSD(TQ),A -263.5999432875 -0.8862904860
R2-CCSD(TQ),B -263.5997605561 -0.8861077546
CR-CCSD(TQ),A -263.5999591562 -0.8863063548
CR-CCSD(TQ),B -263.5998076365 -0.8861548350
CR-CC(2,3),A -263.6044505288 -0.8907977274
CR-CC(2,3) -263.6091410336 -0.8954882322
=========
@ -417,11 +478,17 @@ CCSD[T] -295.5693130530 -0.9535699581
CCSD(T) -295.5679912846 -0.9522481897
R-CCSD[T] -295.5578922308 -0.9421491360
R-CCSD(T) -295.5568707452 -0.9411276503
CR-CCSD[T] -295.5543222037 -0.9385791089
CR-CCSD(T) -295.5533583992 -0.9376153043
CCSD(TQ),B -295.5686908730 -0.9529477782
R1-CCSD(TQ),A -295.5562110279 -0.9404679331
R1-CCSD(TQ),B -295.5562385916 -0.9404954968
R2-CCSD(TQ),A -295.5570183181 -0.9412752232
R2-CCSD(TQ),B -295.5567022411 -0.9409591463
CR-CCSD(TQ),A -295.5570211657 -0.9412780709
CR-CCSD(TQ),B -295.5567570668 -0.9410139720
CR-CC(2,3),A -295.5615743352 -0.9458312403
CR-CC(2,3) -295.5670472404 -0.9513041455
========
@ -456,8 +523,16 @@ CCSD(T) -279.6304634244 -0.9131440209
R-CCSD[T] -279.6217917658 -0.9044723623
R-CCSD(T) -279.6204733160 -0.9031539125
CCSD(TQ),B -279.6306801581 -0.9133607546
CR-CCSD[T] -279.6184952490 -0.9011758455
CR-CCSD(T) -279.6173314147 -0.9000120112
R1-CCSD(TQ),A -279.6196264635 -0.9023070600
R1-CCSD(TQ),B -279.6196713075 -0.9023519040
R2-CCSD(TQ),A -279.6203171109 -0.9029977074
R2-CCSD(TQ),B -279.6201338439 -0.9028144404
CR-CCSD(TQ),A -279.6203442050 -0.9030248015
CR-CCSD(TQ),B -279.6201880655 -0.9028686620
CR-CC(2,3),A -279.6248119636 -0.9074925601
CR-CC(2,3) -279.6297873340 -0.9124679305

26
Manuscript/Ec.bib
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@ -2488,3 +2488,29 @@ pages = {154102}
publisher = {American Institute of Physics},
doi = {10.1063/1.1290609}
}
@article{piecuch_2002,
author = {Piecuch, Piotr and Kucharski, Stanis{\l}aw A. and Kowalski, Karol and Musia{\l}, Monika},
title = {{Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches}},
journal = {Comput. Phys. Commun.},
volume = {149},
number = {2},
pages = {71--96},
year = {2002},
month = {Dec},
issn = {0010-4655},
publisher = {North-Holland},
doi = {10.1016/S0010-4655(02)00598-2}
}
@article{piecuch_2005,
author = {Piecuch, Piotr and W{\l}och, Marta},
title = {{Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian}},
journal = {J. Chem. Phys.},
volume = {123},
number = {22},
pages = {224105},
year = {2005},
month = {Dec},
issn = {0021-9606},
publisher = {American Institute of Physics},
doi = {10.1063/1.2137318}
}

2
Manuscript/Ec.tex
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@ -317,7 +317,7 @@ More detail can be found in Ref.~\onlinecite{Nocedal_1999}.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
The geometries of the twelve systems considered in the present study were all obtained at the \toto{frozen-core?} CC3/aug-cc-pVTZ level of theory and were extracted from a previous study. \cite{Loos_2020a}
Note that, for the sake of consistency, the geometry of benzene considered here is different from one of Ref.~\onlinecite{Loos_2020e} which was obtained at a lower level of theory [MP2/6-31G(d)]. \cite{Schreiber_2008}
The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T), CCSD(TQ), CCSD[T], R-CCSD[T] and R-CCSD(T) calculations were made with GAMESS 2014R1, \cite{gamess,kowalski_2000a,kowalski_2000b} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09}
The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T), CCSD(TQ), CCSD[T], R-CCSD[T] and R-CCSD(T) calculations were made with GAMESS 2014R1, \cite{gamess,kowalski_2000a,kowalski_2000b,piecuch_2002,piecuch_2005} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09}
The CIPSI calculations were performed with QUANTUM PACKAGE. \cite{Garniron_2019}
In the current implementation, the selection step and the PT2 correction are computed simultaneously via a hybrid semistochastic algorithm.\cite{Garniron_2017,Garniron_2019} %(which explains the statistical error associated with the PT2 correction in the following).
Here, we employ the renormalized version of the PT2 correction which was recently implemented and tested for a more efficient extrapolation to the FCI limit thanks to a partial resummation of the higher orders of perturbation. \cite{Garniron_2019}

51
output/CRCC/benzene.inp Normal file
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@ -0,0 +1,51 @@
$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=40000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$BASIS
GBASIS=CCD
$END
$DATA
benzene
C1 0
C 6.0 0.00000000 1.39250319 0.00000000
C 6.0 -1.20594314 0.69625160 0.00000000
C 6.0 -1.20594314 -0.69625160 0.00000000
C 6.0 0.00000000 -1.39250319 0.00000000
C 6.0 1.20594314 -0.69625160 0.00000000
C 6.0 1.20594314 0.69625160 0.00000000
H 1.0 -2.14171677 1.23652075 0.00000000
H 1.0 -2.14171677 -1.23652075 0.00000000
H 1.0 0.00000000 -2.47304151 0.00000000
H 1.0 2.14171677 -1.23652075 0.00000000
H 1.0 2.14171677 1.23652075 0.00000000
H 1.0 0.00000000 2.47304151 0.00000000
$END

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@ -0,0 +1,48 @@
$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=40000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$BASIS
GBASIS=CCD
$END
$DATA
title
C1 0
C 6.0 0.00000000 0.00000000 -1.23358114
C 6.0 0.00000000 1.17587987 -0.30094937
C 6.0 0.00000000 -1.17587987 -0.30094937
C 6.0 0.00000000 0.73298691 0.97248442
C 6.0 0.00000000 -0.73298691 0.97248442
H 1.0 0.87912477 0.00000000 -1.88606325
H 1.0 -0.87912477 0.00000000 -1.88606325
H 1.0 0.00000000 2.20428981 -0.62504626
H 1.0 0.00000000 -2.20428981 -0.62504626
H 1.0 0.00000000 1.34683318 1.85927632
H 1.0 0.00000000 -1.34683318 1.85927632
$END

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@ -0,0 +1,46 @@
$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=40000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$BASIS
GBASIS=CCD
$END
$DATA
title
C1 0
C 6.0 0.00000000 1.09204092 -0.31777753
C 6.0 0.00000000 -1.09204092 -0.31777753
C 6.0 0.00000000 0.71623383 0.98604985
C 6.0 0.00000000 -0.71623383 0.98604985
O 8.0 0.00000000 0.00000000 -1.13214994
H 1.0 0.00000000 2.04440888 -0.81369302
H 1.0 0.00000000 -2.04440888 -0.81369302
H 1.0 0.00000000 1.37146217 1.83713421
H 1.0 0.00000000 -1.37146217 1.83713421
$END

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46
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@ -0,0 +1,46 @@
$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=40000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$BASIS
GBASIS=CCD
$END
$DATA
title
C1 0
C 6.0 0.22047002 1.09013818 0.00000000
C 6.0 -0.80762172 -0.85908302 0.00000000
C 6.0 0.55119348 -1.02135132 0.00000000
N 7.0 -1.00726640 0.50226832 0.00000000
N 7.0 1.18649703 0.20152884 0.00000000
H 1.0 0.34661972 2.15771096 0.00000000
H 1.0 -1.89181141 0.97423200 0.00000000
H 1.0 -1.62120791 -1.55873998 0.00000000
H 1.0 1.10425494 -1.94208619 0.00000000
$END

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47
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@ -0,0 +1,47 @@
$CONTRL
EXETYP=RUN COORD=UNIQUE UNITS=ANGS
RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
MAXIT=100
ISPHER=1
MULT=1
ICHARG=0
MPLEVL=0
MAXIT=200
$END
$SYSTEM
MEMORY=40000000
PARALL=.FALSE.
$END
$GUESS
GUESS=HUCKEL
$END
$SCF
SOSCF=.T.
DIIS=.F.
NOCONV=.F.
SHIFT=.T.
DAMP=.T.
RSTRCT=.F.
$END
$BASIS
GBASIS=CCD
$END
$DATA
title
C1 0
C 6.0 0.00000000 1.12814594 0.69592552
C 6.0 0.00000000 -1.12814594 0.69592552
C 6.0 0.00000000 1.12814594 -0.69592552
C 6.0 0.00000000 -1.12814594 -0.69592552
N 7.0 0.00000000 0.00000000 1.41089287
N 7.0 0.00000000 0.00000000 -1.41089287
H 1.0 0.00000000 2.05718388 1.24480592
H 1.0 0.00000000 -2.05718388 1.24480592
H 1.0 0.00000000 2.05718388 -1.24480592
H 1.0 0.00000000 -2.05718388 -1.24480592
$END

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3515
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$CONTRL
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3783
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47
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3513
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47
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3061
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45
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3039
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274
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3072
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46
output/CRCC/triazine.inp Normal file
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$CONTRL
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title
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51
output/CRCC23/benzene.inp Normal file
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48
output/CRCC23/cyclopentadiene.inp Normal file
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title
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5819
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46
output/CRCC23/furan.inp Normal file
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4918
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46
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5337
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46
output/CRCC23/triazine.inp Normal file
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5765
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