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|
* Molecule: LiH
* Basis: STO-3G
* Symmetry: C1 (None)
* Features tested: MCPDFT + Alaska
* Responsible person: Matthew R. Hennefarth, 2024
* Comments: Tests CMS-PDFT gradients for multiple states
*-------------------------------------------------------------------------------
&GATEWAY
COORD
2
Li 0 0 0
H 0 0 0.8
GROUP=NOSYM
BASIS=STO-3G
&SEWARD
grid input
grid=coarse
end
>> COPY InitOrb $Project.ScfOrb
&RASSCF
CIONly
LUMORB
SPIN=1
NACTEL=2 0 0
INACTIVE=1
RAS2=2
CIROOT=2 2 1
CMSI
>>foreach state in (1, 2)
&MCPDFT
FUNC=T:PBE
GRAD
MSPD
RLXROOT=$state
&ALASKA
>>enddo
>>FILE InitOrb
#INPORB 2.2
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
6
6
*BC:HOST Matthews-MacBook-Air-2.local PID 76021 DATE Mon Aug 26 13:43:51 2024
#EXTRAS
* ACTIVE TWO-EL ENERGY
5.510634599527E-01
#ORB
* ORBITAL 1 1
9.72144848963456E-01 -9.72312123984243E-04 -2.83309262899429E-17 -2.29513244970128E-16 -1.91740226551760E-02
7.81266382192790E-02
* ORBITAL 1 2
-3.30154625872192E-01 2.57751870924195E-01 2.15606770550439E-17 3.78192196348987E-16 3.93799614537207E-01
6.38339396436535E-01
* ORBITAL 1 3
1.87272106128710E-01 -8.88069907500664E-01 5.11155552716318E-17 6.71563493005902E-16 5.33667321132478E-01
1.25890363894622E-01
* ORBITAL 1 4
2.17560715435368E-16 4.83376700924733E-16 -1.41924533671350E-32 1.00000000000000E+00 -5.29400747921747E-16
-2.84335877166723E-16
* ORBITAL 1 5
3.46526749244346E-17 7.12719200599071E-17 1.00000000000000E+00 -3.42756889197186E-32 -2.61562411908948E-31
-6.66529955452222E-17
* ORBITAL 1 6
2.93902182987353E-01 9.66738472154466E-01 -3.25450841946033E-17 1.58426750795675E-17 1.11576007512665E+00
-1.49541509405782E+00
#OCC
* OCCUPATION NUMBERS
2.00000000000000E+00 1.49988274338037E+00 5.00117256619625E-01 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00
#OCHR
* OCCUPATION NUMBERS (HUMAN-READABLE)
2.0000 1.4999 0.5001 0.0000 0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-2.4686E+00 -2.9346E-01 3.1250E-02 1.4175E-01 1.4175E-01 5.3094E-01
#INDEX
* 1234567890
0 i22sss
>>EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-142-g691793529
* 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
* Wed Aug 28 09:39:04 2024
*
#>> 1
#> POTNUC="1.984414539540"/12
#>> 2
#> POTNUC="1.984414539540"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="3.576786345922"/5
#> SEWARD_ATTRACT="-8.643424617975"/5
#>> 3
#> E_RASSCF[0]="-7.606056159715"/8
#> E_RASSCF[1]="-7.499729503395"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.835295951760"/5
#> MLTPL__2[0]="1.362064712555"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.362064712555"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.724129425111"/5
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="1.423658384866"/5
#> MLTPL__2[0]="1.142360736984"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.142360736984"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.284721473968"/5
#>> 4
#> DENS_TT="4.006494631379"/6
#> DENS_A1="2.003247315690"/6
#> DENS_B1="2.003247315690"/6
#> DENS_A2="2.050690306882"/6
#> DENS_B2="1.955804324497"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-1.145655069350"/6
#> EXCHA_B="-1.116964620022"/6
#> CORR_E="-0.092451658612"/6
#> CASDFTE="-7.673017449116"/8
#> DENS_TT="4.000334129560"/6
#> DENS_A1="2.000167064780"/6
#> DENS_B1="2.000167064780"/6
#> DENS_A2="2.769795853815"/6
#> DENS_B2="1.230538275745"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-1.247549375920"/6
#> EXCHA_B="-0.856000779664"/6
#> CORR_E="-0.070516174323"/6
#> CASDFTE="-7.539334522251"/8
#> MSPDFTE[0]="-7.676120937162"/8
#> MSPDFTE[1]="-7.536231034205"/8
#>> 5
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.835295951760"/5
#> MLTPL__2[0]="1.362064712555"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.362064712555"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.724129425111"/5
#>> 6
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.530741924562"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.530741924562"/6
#>> 7
#>> 9
#> DENS_TT="4.006494631379"/6
#> DENS_A1="2.003247315690"/6
#> DENS_B1="2.003247315690"/6
#> DENS_A2="2.050690306882"/6
#> DENS_B2="1.955804324497"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-1.145655069350"/6
#> EXCHA_B="-1.116964620022"/6
#> CORR_E="-0.092451658612"/6
#> CASDFTE="-7.673017449116"/8
#> DENS_TT="4.000334129560"/6
#> DENS_A1="2.000167064780"/6
#> DENS_B1="2.000167064780"/6
#> DENS_A2="2.769795853815"/6
#> DENS_B2="1.230538275745"/6
#> EXCH_F="1"/6
#> CORR_F="1"/6
#> EXCHA_A="-1.247549375920"/6
#> EXCHA_B="-0.856000779664"/6
#> CORR_E="-0.070516174323"/6
#> CASDFTE="-7.539334522251"/8
#> MSPDFTE[0]="-7.676120937162"/8
#> MSPDFTE[1]="-7.536231034205"/8
#>> 10
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="1.423658384866"/5
#> MLTPL__2[0]="1.142360736984"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.142360736984"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.284721473968"/5
#>> 11
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.451086996345"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.451086996345"/6
#>> 12
>>EOF
|
