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* Molecule: H2
* Basis: STO-3G
* Symmetry: C1 (none)
* Features tested: MCPDFT
* Responsible person: Matthew R. Hennefarth, 2024
* Comments: State-specific MC-PDFT with no core orbitals.
*-------------------------------------------------------------------------------
&GATEWAY
coord
2
Angstrom
H 0 0 10
H 0 0 -10
basis
STO-3G
group
nosym
&SEWARD
grid input
grid=coarse
end of grid input
>> COPY MCPDFT.InpOrb .
&RASSCF
FileOrb = MCPDFT.InpOrb
CIONLY
spin = 1
symmetry = 1
nactel = 2 0 0
inactive = 0
ras2 = 2
>>foreach trans in (T, FT)
>>foreach DFT in (LSDA, PBE, BLYP)
&MCPDFT
FUNC = $trans:$DFT
>>enddo
>>enddo
&MCPDFT
FUNC = T:BLYP
LAMB = 0.15
&MCPDFT
FUNC = T:BLYP
LAMB = 0.2
DFCF = 1.20 0.75
>file MCPDFT.InpOrb
#INPORB 2.2
#INFO
* RASSCF natural orbitals for root number 1 E= -0.933163699115
0 1 0
2
2
*BC:HOST MacLimanni.local PID 96265 DATE Wed Oct 2 19:14:47 2019
#ORB
* ORBITAL 1 1
-7.07106781186547E-01 7.07106781186547E-01
* ORBITAL 1 2
7.07106781186547E-01 7.07106781186547E-01
#OCC
* OCCUPATION NUMBERS
1.00000000000000E+00 9.99999999999999E-01
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
1.0000 1.0000
#ONE
* ONE ELECTRON ENERGIES
0.0000E+00 0.0000E+00
#INDEX
* 1234567890
0 22
>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-81-g11fa7a1d0
* Darwin Matthews-MacBook-Air-2.local 23.5.0 Darwin Kernel Version 23.5.0: Wed May 1 20:16:51 PDT 2024; root:xnu-10063.121.3~5/RELEASE_ARM64_T8103 arm64
* Fri Aug 23 20:49:49 2024
*
#>> 1
#> POTNUC="0.026458860527"/12
#>> 2
#> POTNUC="0.026458860527"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="0.760031879922"/5
#> SEWARD_ATTRACT="-1.253072590828"/5
#>> 3
#> E_RASSCF="-0.933163700757"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.000000000000"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000000000000"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000000000000"/5
#>> 4
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-0.664199935597"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.085601866217"/6
#> CASDFTE="-0.908359558360"/8
#>> 6
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-0.757537237291"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.012655376320"/6
#> CASDFTE="-0.928750370156"/8
#>> 8
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-0.766923937532"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.000000000000"/6
#> CASDFTE="-0.925481694078"/8
#>> 11
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-0.664199935597"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.085601866217"/6
#> CASDFTE="-0.908359558360"/8
#>> 13
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-0.757537237291"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.012655376320"/6
#> CASDFTE="-0.928750370156"/8
#>> 15
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-0.766923937532"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.000000000000"/6
#> CASDFTE="-0.925481694078"/8
#>> 18
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-0.766923937532"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.000000000000"/6
#> CASDFTE="-0.926633995080"/8
#>> 19
#> DENS_TT="2.000001327716"/6
#> DENS_A1="1.000000663858"/6
#> DENS_B1="1.000000663858"/6
#> DENS_A2="2.000001327716"/6
#> DENS_B2="0.0"/6
#> EXCH_F="1.200000000000"/6
#> CORR_F="0.750000000000"/6
#> EXCHA_A="-0.920308725038"/6
#> EXCHA_B="0.0"/6
#> CORR_E="-0.000000000000"/6
#> CASDFTE="-1.049725925418"/8
>>EOF
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