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|
&SEWARD &END
FPCO
FPPR
Title
HF molecule
Symmetry
X Y
Basis set
F.ANO-L...4s3p2d.
F 0.00000 0.00000 1.73300
End of basis
Basis set
H.ANO-L...3s2p.
H 0.00000 0.00000 0.00000
End of basis
RelInts
NoCD
End of input
&SCF &END
Title
HF molecule
Occupied
3 1 1 0
End of input
&RASSCF &END
Title
HF molecule
Symmetry
1
Spin
1
nActEl
6 0 0
CIroot
1 1
1
Inactive
2 0 0 0
Ras2
2 2 2 0
LumOrb
Thrs
1.0E-10 1.0E-7 1.0E-7
Iter
50,25
End of input
&CASPT2 &END
Title
Hydrogen fluoride
MaxIterations
20
IPEA
0.0
PROPerties
End of input
>>> COPY $Project.ScfOrb INPORB
&MOTRA &END
Title
HF molecule
LumOrb
Frozen
1 0 0 0
End of input
&GUGA &END
Title
HF molecule
Electrons
8
Spin
1
Inactive
2 1 1 0
Active
0 0 0 0
CiAll
1
End of Input
&MRCI &END
Title
HF molecule
SDCI
End of input
&CPF &END
Title
HF molecule
Mcpf
End of input
&RASSCF &END
Title
HF molecule
Symmetry
1
Spin
1
nActEl
0 0 0
CIroot
1 1
1
Inactive
3 1 1 0
LumOrb
OutOrbitals
Canonical
Thrs
1.0E-10 1.0E-7 1.0E-7
Iter
50,25
End of input
&MOTRA &END
Title
HF molecule
LumOrb
Frozen
1 0 0 0
End of input
>>> COPY $Project.RasOrb INPORB
&CCSDT &END
Title
Hydrogen fluoride
CCT
Triply
2
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-249-g27432d173
* Linux lucifer 5.15.0-69-generic #76~20.04.1-Ubuntu SMP Mon Mar 20 15:54:19 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Tue Apr 18 12:38:08 2023
*
#>> 1
#> POTNUC="5.193306405078"/12
#> SEWARD_MLTPL1X="0.055721724708"/5
#> SEWARD_KINETIC="37.256649497274"/5
#> SEWARD_ATTRACT="-78.251907046989"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-100.067496244039"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.759510082320"/5
#> MLTPL__2[0]="-0.882989961436"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.882989961436"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.765979922873"/5
#>> 3
#> RASSCF_ITER="21"/8
#> E_RASSCF="-100.166281221807"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.700012262015"/5
#> MLTPL__2[0]="-0.886440968101"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.886440968101"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.772881936201"/5
#>> 4
#> E_CASPT2="-100.307333537037"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.697814365475"/5
#> MLTPL__2[0]="-0.883752829223"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.883752829223"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.767505658446"/5
#>> 5
#>> 6
#> GUGA_CHKSUM="56.898979485566"/8
#> GUGA_CHKSUM="35.002825568461"/8
#>> 7
#> CI_DIAG2="1.436958036569"/8
#> E_MRSDCI="-100.305935460604"/8
#> CI_DENS1="1.987761723057"/5
#>> 8
#> E_MCPF="-100.315007848135"/8
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.704287999004"/5
#> MLTPL__2[0]="-0.871518787443"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.871518787443"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.743037574885"/5
#>> 9
#> RASSCF_ITER="4"/8
#> E_RASSCF="-100.067496244051"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.759510149435"/5
#> MLTPL__2[0]="-0.882990336279"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.882990336279"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="1.765980672558"/5
#>> 10
#>> 11
#> E_CCSD="-100.312808832745"/8
#> E_CCSD="-100.308793406487"/8
#> E_CCSD="-100.313932675778"/8
#> E_CCSD="-100.313869122267"/8
#> E_CCSD="-100.314312207444"/8
#> E_CCSD="-100.314323105127"/8
#> E_CCSD="-100.314379760911"/8
#> E_CCSD="-100.314383601643"/8
#> E_CCSD="-100.314391828497"/8
#> E_CCSD="-100.314392789170"/8
#> E_CCSD="-100.314394064771"/8
#> E_CCSD="-100.314394277903"/8
#> E_CCSD="-100.314394485327"/8
#> E_CCSD="-100.314394529900"/8
#> E_CCSD_T="-100.319962938497"/8
>>EOF
|
