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|
*-------------------------------------------------------------------------------
* Molecule: lithium hydride (LiH)
* Basis: cc-pVDZ
* Symmetry: c2v
* Features tested: DQV diabatization
* Responsible person: C. E. Hoyer 05-16-2015
*-------------------------------------------------------------------------------
&SEWARD
Coord
2
angstrom
H 0.000000 0.000000 2.5000000 /Angstrom
Li 0.000000 0.000000 0.000000 /Angstrom
group=full
EPOT
1
0.0 0.0 1.0
basis
cc-pvdz
END of basis
CENTER= 1; 2 0.0 0.0 0.0
NoCD
&SCF
&RASSCF
Orblisting
All
LINEar
Symmetry
1
Spin
1
Nact
2 0 0
Inac
1 0 0 0
RAS2
3 1 0 1
CIROot= 3 3 1
&RASSI &END
NrofJobIph
1 3
1 2 3
MEIN
MEES
CIPRINT
DQVD
ALPH=1.0
BETA=1.0
End of Input
>>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="0.635012652653"/12
#> SEWARD_MLTPL1X="0.665502637620"/5
#> SEWARD_KINETIC="0.499289232500"/5
#> SEWARD_ATTRACT="-1.633426069896"/5
#>> 2
#> SCF_ITER="9"/8
#> E_SCF="-7.943050685831"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-3.251846151595"/5
#> MLTPL__2[0]="3.437231919646"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="3.437231919646"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-6.874463839291"/5
#> EF0___EL="2.559817864397"/5
#> EF0__NUC="3.268505729371"/5
#>> 3
#> RASSCF_ITER="25"/8
#> E_RASSCF[0]="-7.954126894378"/8
#> E_RASSCF[1]="-7.887379266268"/8
#> E_RASSCF[2]="-7.754920500194"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-2.401682277962"/5
#> MLTPL__2[0]="2.098303431636"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="2.098303431606"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-4.196606863242"/5
#> EF0___EL="2.546779010263"/5
#> EF0__NUC="3.268505729371"/5
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="1.226953701275"/5
#> MLTPL__2[0]="4.949201491865"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="4.949201491853"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-9.898402983718"/5
#> EF0___EL="2.475551094166"/5
#> EF0__NUC="3.268505729371"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-1.425469783515"/5
#> MLTPL__2[0]="6.552147338582"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="6.552147338559"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-13.104294677140"/5
#> EF0___EL="2.442871730743"/5
#> EF0__NUC="3.268505729371"/5
#>> 4
#> E_RASSI[0]="-7.954126894378"/9
#> E_RASSI[1]="-7.887379266268"/9
#> E_RASSI[2]="-7.754920500194"/9
#> TMS(SF,LEN)="0.212688302918"/6
#> TMS(SF,LEN)="0.061132185399"/6
#> TMS(SF,LEN)="0.382439779587"/6
#> TMS(SF,VEL)="0.230863266070"/6
#> TMS(SF,VEL)="0.001275362876"/6
#> TMS(SF,VEL)="0.141684104360"/6
#> ADIABAT1="-7.954126894378"/4
#> ADIABAT2="-7.887379266268"/4
#> ADIABAT3="-7.754920500194"/4
#> DQVHAM11="-7.903075996016"/4
#> DQVHAM12="-0.048480874416"/4
#> DQVHAM13="0.024609980898"/4
#> DQVHAM22="-7.899622111650"/4
#> DQVHAM23="-0.058829190159"/4
#> DQVHAM33="-7.793728553175"/4
>>EOF
|
