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|
*-------------------------------------------------------------------------------
* Molecule: H2CO
* Basis: cc-pVTZ
* Symmetry: C2v
* Features tested: LK-CD-4 Seward, SCF, RASSCF, FNO-CASPT2, FNO-RASPT2
* Responsible person: F. Aquilante
* Comments: this is a test for the Frozen Natural Orbital (FNO) CASPT2 method
*-------------------------------------------------------------------------------
> export MOLCAS_THR=1
&SEWARD
Title
formaldehyde
Symmetry
x y
Basis set
H.cc-pVTZ....
H1 0.000000 0.924258 -1.100293 /Angstrom
End of basis
Basis set
C.cc-pVTZ....
C1 0.000000 0.000000 -0.519589 /Angstrom
End of basis
Basis set
O.cc-pVTZ....
O1 0.000000 0.000000 0.664765 /Angstrom
End of basis
Cholesky
ThrCholesky
1.0d-8
*-------------------------------------------------------------------------------
&SCF
Title
formaldehyde
ITERATIONS
50
Occupied
5 1 2 0
ChoInput
LocK
EndCho
*-------------------------------------------------------------------------------
&RASSCF
Title
h2co
nActEl
2 0 0
Symmetry
1
Inactive
5 0 2 0
Ras2
0 3 0 0
CiRoot
1 1
1
ChoInput
LocK
EndCho
Iter
100,20
OUTorbitals
canonical
*-------------------------------------------------------------------------------
&CASPT2
Maxiterations
20
FNOCaspt2
0.50
DoMP2
PROPerties
*-------------------------------------------------------------------------------
&GATEWAY
Coord
6
C 0.000000 0.000000 0.669500
C 0.000000 0.000000 -0.669500
H 0.000000 0.931492 1.233631
H 0.000000 -0.931492 1.233631
H 0.000000 0.931492 -1.233631
H 0.000000 -0.931492 -1.233631
Basis=ANO-S-VDZP
RICD
Group=NoSym
*-------------------------------------------------------------------------------
&SEWARD
*-------------------------------------------------------------------------------
&SCF
*-------------------------------------------------------------------------------
&RASSCF
Spin
1
nActEl
2 2 2
Inactive
7
Ras1
1
Ras2
0
Ras3
1
CIRoot
2 2 1
*-------------------------------------------------------------------------------
&CASPT2
Imag
0.2
IPEA
0.0
Multistate
2 1 2
NoMult
FNOC
-0.05
RegFNO
0.01
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="31.800101379797"/12
#> SEWARD_MLTPL1X="0.488237976483"/5
#> SEWARD_KINETIC="0.506377016084"/5
#> SEWARD_ATTRACT="-7.917634320990"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-113.913143673636"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.058753893860"/5
#> MLTPL__2[0]="-0.047453463739"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.122509935168"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.075056471428"/5
#>> 3
#> RASSCF_ITER="13"/8
#> E_RASSCF="-113.948921487278"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.917409241680"/5
#> MLTPL__2[0]="0.040853907336"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.106132522915"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.146986430251"/5
#>> 4
#> E_CASPT2="-114.281014759580"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.902680732808"/5
#> MLTPL__2[0]="0.040382872047"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.101514228743"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.141897100789"/5
#>> 5
#> POTNUC="33.222908522398"/12
#>> 6
#> POTNUC="33.222908522398"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="16.053520259070"/5
#> SEWARD_ATTRACT="-37.830343598397"/5
#>> 7
#> SCF_ITER="14"/8
#> E_SCF="-78.046865244135"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.0"/2
#> MLTPL__1[1]="-0.000000000002"/2
#> MLTPL__1[2]="0.000000000012"/2
#> MLTPL__2[0]="-3.147647873634"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="1.441410121872"/2
#> MLTPL__2[4]="0.000000000021"/2
#> MLTPL__2[5]="1.706237751761"/2
#>> 8
#> RASSCF_ITER="14"/8
#> E_RASSCF[0]="-78.039242024173"/4
#> E_RASSCF[1]="-77.769985054913"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000000"/2
#> MLTPL__1[1]="0.000000000164"/2
#> MLTPL__1[2]="-0.000000000275"/2
#> MLTPL__2[0]="-3.618153987714"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="-0.000000000000"/2
#> MLTPL__2[3]="1.447488207901"/2
#> MLTPL__2[4]="-0.000000000101"/2
#> MLTPL__2[5]="2.170665779813"/2
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="-0.000000002185"/2
#> MLTPL__1[2]="0.000000002378"/2
#> MLTPL__2[0]="1.148060061001"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.000000000001"/2
#> MLTPL__2[3]="-5.403348124485"/2
#> MLTPL__2[4]="0.000000005193"/2
#> MLTPL__2[5]="4.255288063484"/2
#>> 9
#> E_CASPT2="-78.255114986745"/4
#> E_CASPT2="-77.955523280887"/4
>>EOF
|
