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|
*-------------------------------------------------------------------------------
* Molecule: F2
* Basis: STO-3G
* Symmetry: C1 (None)
* Features tested: MCPDFT
* Responsible person: Jie J. Bao, 2024
* Comments: testing MC-PDFT with translated meta-GGA and with external parameter,
* as well as MC23 functional with combined inputs
*-------------------------------------------------------------------------------
&GATEWAY
RICD
COORD
2
Angstrom
F 0.00000 0.00000 0.00000
F 0.00000 0.00000 1.41193000
BASI = STO-3G
GROU = C1
&SEWARD
>>COPY INPORB .
&RASSCF
LUMORB
NACT = 10 0 0
CIRO = 1 1 1
INAC = 4
RAS2 = 6
SPIN = 1
CHAR = 0
>>>COPY extparam.txt .
>>>COPY mc23.txt .
&MCPDFT
FUNC = t:M06L
&MCPDFT
FUNC = t:M06L
EXPM = extparam.txt
&MCPDFT
FUNC = t:M06L
EXPM = mc23.txt
LAMB = 0.2952
>>FILE extparam.txt
2
18 27
0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
0.06 0.0031 0.00515088 0.00304966 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1e-10
>>EOF
>>FILE mc23.txt
2
18 27
3.352197e+00 6.332929e-01 -9.469553e-01 2.030835e-01 2.503819e+00 8.085354e-01 -3.619144e+00 -5.572321e-01 -4.506606e+00 9.614774e-01 6.977048e+00 -1.309337e+00 -2.426371e+00 -7.896540e-03 1.364510e-02 -1.714252e-06 -4.698672e-05 0.0
0.06 0.0031 0.00515088 0.00304966 2.427648e+00 3.707473e+00 -7.943377e+00 -2.521466e+00 2.658691e+00 2.932276e+00 -8.832841e-01 -1.895247e+00 -2.899644e+00 -5.068570e-01 -2.712838e+00 9.416102e-02 -3.485860e-03 -5.811240e-04 6.668814e-04 0.0 2.669169e-01 -7.563289e-02 7.036292e-02 3.493904e-04 6.360837e-04 0.0 1e-10
>>EOF
>>FILE INPORB
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
10
10
*BC:HOST Baos-MacBook-Pro.local PID 75369 DATE Sun Nov 3 22:47:31 2024
#EXTRAS
* ACTIVE TWO-EL ENERGY
2.696110382918E+01
#ORB
* ORBITAL 1 1
-7.03363834774208E-01 -1.55938108748316E-02 1.46791029255292E-16 2.05108187773325E-16 -2.16896986754566E-03
7.03363834767754E-01 1.55938108747120E-02 -2.80766522333346E-16 -1.11003059754579E-17 -2.16896986755113E-03
* ORBITAL 1 2
7.03824137098156E-01 1.30096333128295E-02 9.13968829925637E-14 1.58390365895940E-13 -7.08389136967244E-04
7.03824137104607E-01 1.30096333129729E-02 9.11284764486720E-14 1.58616314482258E-13 7.08389136949666E-04
* ORBITAL 1 3
-1.80612625895077E-01 6.87972816167439E-01 4.09805182002571E-12 7.22321571608897E-12 -4.51051518632656E-03
-1.80612625895077E-01 6.87972816167436E-01 4.09851838748623E-12 7.22282703888175E-12 4.51051518632615E-03
* ORBITAL 1 4
1.91916481667668E-01 -7.63441552786218E-01 1.98592371152677E-13 2.30896592219574E-13 5.89754018859932E-02
-1.91916481667668E-01 7.63441552786222E-01 -1.98463927303314E-13 -2.30691395401047E-13 5.89754018859927E-02
* ORBITAL 1 5
-1.59364130153296E-02 9.15262705715764E-02 6.07486151314176E-14 -2.48277529469383E-13 -6.54563185752881E-01
-1.59364130153315E-02 9.15262705715763E-02 6.08202343903180E-14 -2.48602177015071E-13 6.54563185752882E-01
* ORBITAL 1 6
1.07096761297222E-12 -4.45052547174850E-12 -3.20416190976433E-01 6.09912763962774E-01 -2.05967239924533E-13
1.07072892397994E-12 -4.45096056188681E-12 -3.20416190976435E-01 6.09912763962776E-01 2.06593080301949E-13
* ORBITAL 1 7
1.67239714843941E-12 -6.97194254159697E-12 6.09912763962774E-01 3.20416190976433E-01 -1.27668797602775E-14
1.67257668450024E-12 -6.97225762655189E-12 6.09912763962776E-01 3.20416190976435E-01 1.28085887520324E-14
* ORBITAL 1 8
2.12566979451106E-14 -8.32149714900490E-14 3.78793367676008E-01 -6.20252858286326E-01 6.50485728973925E-14
-2.17044603838277E-14 8.36542638357488E-14 -3.78793367676007E-01 6.20252858286324E-01 6.59274500931957E-14
* ORBITAL 1 9
7.57653744954748E-14 -3.02217968021099E-13 -6.20252858286326E-01 -3.78793367676008E-01 3.17823612346888E-14
-7.54262886178644E-14 3.02152789870279E-13 6.20252858286324E-01 3.78793367676007E-01 3.17828685156998E-14
* ORBITAL 1 10
-4.25962044721296E-02 2.07183538848459E-01 -2.11955251860740E-14 4.88662464493152E-14 7.98111978611176E-01
4.25962044721276E-02 -2.07183538848459E-01 2.12676891137024E-14 -4.88944871001522E-14 7.98111978611175E-01
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 2.00000000000000E+00 1.86708626421113E+00
1.99979430338403E+00 1.99979430338403E+00 1.99745050409734E+00 1.99745050409734E+00 1.38424120826143E-01
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 2.0000 2.0000 2.0000 1.8671 1.9998 1.9998 1.9975 1.9975 0.1384
#ONE
* ONE ELECTRON ENERGIES
-2.6023E+01 -2.6022E+01 -1.5926E+00 -1.3440E+00 -5.3780E-01 -6.0112E-01 -6.0112E-01 -4.6271E-01 -4.6271E-01 3.2202E-01
#INDEX
* 1234567890
0 iiii222222
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 18.09-11025-g3c350462e
* Darwin Baos-MacBook-Pro.local 24.0.0 Darwin Kernel Version 24.0.0: Tue Sep 24 23:38:45 PDT 2024; root:xnu-11215.1.12~1/RELEASE_ARM64_T8122 arm64
* Sun Nov 3 22:55:34 2024
*
#>> 1
#> POTNUC="30.357988040529"/12
#>> 2
#> POTNUC="30.357988040529"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="36.984576824096"/5
#> SEWARD_ATTRACT="-80.382689536212"/5
#>> 3
#> RASSCF_ITER="6"/8
#> E_RASSCF="-196.042660155181"/4
#> MLTPL__0="0.0"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="-0.000000000000"/2
#> MLTPL__1[2]="-0.000000002964"/2
#> MLTPL__2[0]="-0.129572098331"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="-0.129572098331"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="0.259144196661"/2
#>> 4
#> DENS_TT="18.000003641064"/6
#> DENS_A1="9.000001820532"/6
#> DENS_B1="9.000001820532"/6
#> DENS_A2="9.702001431219"/6
#> DENS_B2="8.298002209845"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-10.795278536561"/6
#> EXCHA_B="-9.511922826361"/6
#> CORR_E="-0.745104740255"/6
#> CASDFTE="-196.658628784822"/8
#>> 5
#> DENS_TT="18.000003641064"/6
#> DENS_A1="9.000001820532"/6
#> DENS_B1="9.000001820532"/6
#> DENS_A2="9.702001431219"/6
#> DENS_B2="8.298002209845"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="0.0"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.262238541795"/6
#> CASDFTE="-175.868561223439"/8
#>> 6
#> DENS_TT="18.000003641064"/6
#> DENS_A1="9.000001820532"/6
#> DENS_B1="9.000001820532"/6
#> DENS_A2="9.702001431219"/6
#> DENS_B2="8.298002209845"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-10.592180024866"/6
#> EXCHA_B="-9.364462397720"/6
#> CORR_E="-1.234715015595"/6
#> CASDFTE="-196.574798226262"/8
>>EOF
|
