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|
*----------------------------------------------------------------------------------
* Molecule: N2
* Basis: AUG-CC-PVQZ
* Symmetry: C2v with localized core
* Features tested: N2 resonant Auger spectrum using auger_oca package
* Comments: auger_oca package, if not available, can be installed with your prompt:
* pip install auger_oca
* N 1s orbitals are localized with the Cholesky method
*----------------------------------------------------------------------------------
>> IF ( -FILE $MOLCAS/Tools/AugerOca/auger_main.py )
>> GOTO HAVE_OCA
>> ENDIF
>> EXIT 36
>> LABEL HAVE_OCA
>> SHELL sh create_test_numpy $MOLCAS/Tools/AugerOca/auger_main.py
>> SHELL ./test_numpy.py || touch TEST_NUMPY
>> IF ( -FILE TEST_NUMPY )
>> echo "install required python3 packages h5py and auger-oca using: pip install"
>> EXIT 36
>> ENDIF
>>FILE create_test_numpy
head -n 1 $1 > test_numpy.py
echo "import numpy,h5py" >> test_numpy.py
chmod +x test_numpy.py
>>EOF
&GATEWAY
expert
SYMMetry
xy y
Basis set
N.aug-cc-pvqz..
Spherical all
n1 0.0000000000 0.0000000000 0.548800 / Angstrom
End of basis
Basis set
N.aug-cc-pvqz..
Spherical all
n2 0.0000000000 0.0000000000 -0.548800 / Angstrom
End of basis
Verbose
BSShow
&SEWARD &END
Cholesky
End of input
&SCF &END
End of input
&LOCALISATION
NORBitals
2 0 0 0
Cholesky
&RASSCF
EXPERT
LUMORB
Symmetry
1
Spin
1
nActEl
14 1 0
SUPSym
2
1 2
1 1
0
0
0
Inactive
0 0 0 0
Ras1
2 0 0 0
Ras2
4 2 0 2
Ras3
0 0 0 0
CIRO
1 1 1
Iter=200 100
End of input
>>> COPY $Project.JobIph $Project.JobIph_gs
>>> COPY $Project.RasOrb $Project.RasOrb_gs
>> COPY $Project.RasOrb_gs INPORB
&RASSCF &END
EXPERT
LUMORB
Symmetry
4
Spin
1
nActEl
14 1 0
SUPSym
2
1 1
1 2
0
0
0
HEXS
1
1
Inactive
0 0 0 0
Ras1
2 0 0 0
Ras2
4 2 0 2
Ras3
0 0 0 0
CIRO
6 6 1
LEVShft
0.8
Iter=200 100
End of input
>> COPY $Project.JobIph $Project.JobIph_CORE
>> COPY $Project.RasOrb_gs INPORB
&RASSCF &END
EXPERT
LUMORB
Symmetry
1
Spin
2
nActEl
13 1 0
SUPSym
2
1 1
1 2
0
0
0
Inactive
0 0 0 0
Ras1
2 0 0 0
Ras2
4 2 0 2
Ras3
0 0 0 0
CIRO
30 30 1
Iter=200 100
End of input
>> COPY $Project.JobIph $Project.JobIph_A1
>> COPY $Project.RasOrb_gs INPORB
&RASSCF &END
EXPERT
LUMORB
Symmetry
2
Spin
2
nActEl
13 1 0
SUPSym
2
1 1
1 2
0
0
0
Inactive
0 0 0 0
Ras1
2 0 0 0
Ras2
4 2 0 2
Ras3
0 0 0 0
CIRO
30 30 1
Iter=200 100
End of input
>> COPY $Project.JobIph $Project.JobIph_B1
>> COPY $Project.RasOrb_gs INPORB
&RASSCF &END
EXPERT
LUMORB
Symmetry
4
Spin
2
nActEl
13 1 0
SUPSym
2
1 1
1 2
0
0
0
Inactive
0 0 0 0
Ras1
2 0 0 0
Ras2
4 2 0 2
Ras3
0 0 0 0
CIRO
30 30 1
Iter=200 100
End of input
>> COPY $Project.JobIph $Project.JobIph_B2
>> COPY $Project.RasOrb_gs INPORB
&RASSCF &END
EXPERT
LUMORB
Symmetry
3
Spin
2
nActEl
13 1 0
SUPSym
2
1 1
1 2
0
0
0
Inactive
0 0 0 0
Ras1
2 0 0 0
Ras2
4 2 0 2
Ras3
0 0 0 0
CIRO
30 30 1
Iter=200 100
End of input
>> COPY $Project.JobIph $Project.JobIph_A2
>> COPY $Project.JobIph_CORE JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = 1 1
IMAG
0.25
End of input
>> COPY $Project.JobMix $Project.JobMix_CORE
>> COPY $Project.JobMix_CORE JOB001
>> COPY $Project.JobIph_A1 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.25
End of input
>> COPY $Project.JobMix $Project.JobMix_A1x
>> COPY $Project.JobMix_A1x JOB002
>> COPY $Project.JobIph_B1 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.25
End of input
>> COPY $Project.JobMix $Project.JobMix_B1x
>> COPY $Project.JobMix_B1x JOB003
>> COPY $Project.JobIph_B2 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.25
End of input
>> COPY $Project.JobMix $Project.JobMix_B2x
>> COPY $Project.JobMix_B2x JOB004
>> COPY $Project.JobIph_A2 JOBIPH
&CASPT2 &END
MAXITER
160
MULTistate = all
IMAG
0.25
End of input
>> COPY $Project.JobMix $Project.JobMix_A2x
>> COPY $Project.JobMix_A2x JOB005
&RASSI
Nrof JobIphs
5 1 30 30 30 30
1
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30
Ejob
TDYS
2
n1 1s
n2 1s
DYSON
End of input
>> SHELL $MOLCAS/Tools/AugerOca/auger_main.py -d $WorkDir --raes --spec
>> COPY auger.spectrum.out $CurrDir/$Project.auger.spectrum.out
|
