Issue027, difference in CCSDT energy for Li atom in aVDZ basis.

Issue027/Lithium-aVDZ/MRCC-MRCC/COORD.xyz

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+1         
+
+Li        0.0000000000        0.0000000000        0.0000000000
+

Issue027/Lithium-aVDZ/MRCC-MRCC/EXIT

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+    0   1.82653329E+02 3.35471100E+00

Issue027/Lithium-aVDZ/MRCC-MRCC/KEYWD

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+ active=none
+ agrid=ld0006-ld0590
+ agrid_pssp=ld0006-ld0194
+ agrid_pssp_sm=ld0006-ld0074
+ basis=avdz-emsl
+ basis_sm=none
+ basopt=off
+ bfbasis=none
+ bfgsmem=10
+ bfgstol=1.0d-3
+ boysalg=jacobi
+ bpcompo=0.985
+ bpcompv=0.98
+ bpdfo=0.985
+ bpocc=0.985
+ bppdo=0.985
+ bppdv=0.98
+ bpedo=0.985
+ bpedv=0.98
+ calc=cc(3)
+ ccmaxit=999
+ ccprog=mrcc
+ ccsdalg=disk
+ ccsdmkl=seq
+ ccsdrest=off
+ ccsdthreads=2
+ cctol=7
+ charge=+0
+ cialg=disk
+ ciguess=off
+ cmpgrp=auto
+ comprest=off
+ coord_sys=ric
+ core=corr
+ corembed=off
+ csapprox=off
+ cvs=off
+ dboc=off
+ delocsomofact=
+ dendec=cholesky
+ dens=0
+ denscorr=0
+ dfalg=invsqrt
+ dfbasis_cab=none
+ dfbasis_cor=none
+ dfbasis_scf=none
+ dfbasis_scf_sm=none
+ dfintran=ovirt
+ dft=off
+ dhexc=adc(2)
+ diag=david
+ docc=
+ domrad=10.d0
+ drpaalg=fit
+ dual=off
+ dual_df=off
+ ecp=auto
+ edisp=off
+ edisp_embed=off
+ embed=off
+ epairestfact=off
+ epairscale=1.d0
+ etemp=300
+ epert=none
+ eps=
+ espcharge=off
+ excrad=0.d0
+ excrad_fin=0.000000000D+00
+ fitting=coulomb
+ fmm=off
+ fmmord=8
+ fnonorb=
+ freq=off
+ gamma=1.d0
+ gauss=spher
+ geom=zmat
+ gopt=off
+ ghost=none
+ gtol=7
+ grdens=off
+ grid=auto
+ grid_sm=auto
+ gridbatch_cos=2000
+ grtol=10
+ guido_ct=off
+ hamilton=dc
+ iface=none
+ intalg=auto
+ ip_ea=off
+ itol=18
+ laptol=1.d-2
+ lccoporder=trffirst
+ lcorthr=normal
+ lccrest=off
+ ldfgrad_tol=8
+ lmp2dens=on
+ lnoepso=0.d0
+ lnoepsv=1e-6
+ localcc=off
+ localcorrsymm=off
+ locintrf=disk
+ mact=
+ maxact=off
+ maxdim=200
+ maxex=0
+ maxmicroit=100
+ mcscfiguess=hf
+ mem=256MB
+ mmprog=
+ molden=on
+ mpitasks=1
+ mulmet=0
+ mult=2
+ nab=off
+ nacto=0
+ nactv=0
+ naf_amp=3.16d-3
+ naf_cor=off
+ naf_f12=off
+ naf_scf=off
+ nafalg=albe
+ nafdens=off
+ naftyp=
+ nchol=auto
+ ndeps=1e-3
+ nstate=1
+ nsing=0
+ nto=off
+ ntrip=0
+ num_grad=off
+ occ=2,0,0,0,0,0,0,0/1,0,0,0,0,0,0,0
+ occri=off
+ oniom=off
+ oniom_eechg=off
+ oniom_pcm=off
+ oniom_qcorr=off
+ optalg=
+ optmaxit=50
+ optetol=1e-6
+ optex=0
+ optgtol=1e-4
+ optstol=1e-3
+ orblocc=off
+ orbloce=off
+ orbloco=off
+ orblocv=off
+ orblocguess=cholesky
+ osveps=1e-3
+ ovirt=off
+ ovltol=1e-7
+ ovosnorb=80.0
+ pao_subsys_tol=1e-3
+ pcm=off
+ popul=off
+ pressure=100000
+ pssp=off
+ ptfreq=0.0
+ ptthreads=2
+ qmreg=
+ qmmm=off
+ qro=off
+ qscf=off
+ redcost_exc=off
+ redcost_tddft=off
+ refdet=serialno
+ rest=2
+ rgrid=log3
+ rism=off
+ rohfcore=semicanonical
+ rohftype=semicanonical
+ scfalg=disk
+ scf_conv=auto
+ scfdamp=0.0d0
+ scfdamp_mode=1
+ scfdamp_end=3
+ scfdamp_dampstep=0.d0
+ scfdamp_dtol=0.0d0
+ scfdamp_maxfact=0.0d0
+ scfdamp_minfact=0.0d0
+ scfdiis=on
+ scfdiis_dtol=0.0d0
+ scfdiis_end=9999
+ scfdiis_start=2
+ scfdiis_step=1
+ scfdiis_watch=off
+ scfdiis_wrange=10
+ scfdiis_wlimit=5
+ scfdiis_delmax=2
+ scfdtol=14
+ scfext=10
+ scfguessdens=
+ scfiguess=ao
+ scfloc=off
+ scflshift=0.20
+ scflshift_end=8
+ scflshift_dtol=0d0
+ scflshift_gaptol=0.20
+ scfmaxit=9999
+ scftype=uhf
+ scftol=13
+ scspe=1.d0
+ scsph=1.d0
+ scsps=1.2d0
+ scsps_t=1.2d0
+ scspt=0.33333333333333
+ scspt_t=0.33333333333333
+ scspv=1.d0
+ spairtol=1e-4
+ sqmprog=
+ subminp=top
+ symm=1
+ talg=occ
+ temp=298.15
+ test=off
+ theodore=off
+ tlmo=0.999
+ tpao=0.94
+ tprint=0.01
+ uncontract=off
+ unit=angs
+ usedisk=2
+ verbosity=3
+ wpairtol=0.100000000E-05

Issue027/Lithium-aVDZ/MRCC-MRCC/MINP

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+# Li avDZL-EMSL
+basis=aVDZ-EMSL
+#iface=cfour
+uncontract=off
+calc=CC(3)
+ccprog=mrcc
+#mem=8GB
+core=corr
+itol=18
+scftol=13
+cctol=7
+ccmaxit=999
+scfmaxit=9999
+scfiguess=ao
+scftype=UHF
+rohftype=semicanonical
+rest=2
+charge=+0
+refdet=serialno
+1
+2
+
+symm=1
+mult=2
+occ=2,0,0,0,0,0,0,0/1,0,0,0,0,0,0,0
+geom
+LI
+
+#Li 1 R
+#R=3.065
+
+#unit=angstroms
+
+tprint=0.01
+verbosity=3
+#nstate=4
+