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|
*-------------------------------------------------------------------------------
* Molecule: Atom P
* Basis: ANO-RCC
* Symmetry: None
* Features tested: SEWARD,SCF,RASSCF,RASSI
* Responsible person: P-Å Malmqvist 150113
* Comments: Check that SO-RASSI gives equivalent doublet components
*-------------------------------------------------------------------------------
>>> EXPORT MOLCAS_NOCHECK=TMS
&GATEWAY
Coord
1
P 0.0 0.0 0.0
GROUP
NoSym
NoMove
BASIS
P.ANO-RCC-MB
Douglas-Kroll
AMFI
SDIP
NoCD
End of input
*------------------------------------------------------------------------------
&SEWARD
NODElete
End of input
**-------------------------------------------------------------------------------
*&SCF
*Title
*HF SCF: high spin P, [Mg] 3p^3
*PRORbitals
* 2 1.d+10
*OCCU
*9
*OCCNUM
*2.0 2.0 2.0 2.0 2.0 2.0
*1.0 1.0 1.0
*End of input
**------------------------------------------------------------------------------
>> COPY StartOrb INPORB
&RASSCF
LUMORB
ATOM
Symmetry
1
Spin
4
nActEl
3 0 0
Inactive
6
Ras1
0
Ras2
3
Ras3
0
CIroot
1 1 1
Tight
1.0D-9 1.0D-3
Thrs
1.0D-9 1.0D-2 1.0D-6
End of input
>> COPY $Project.JobIph Q.JobIph
*------------------------------------------------------------------------------
&RASSCF
LUMORB
ATOM
Symmetry
1
Spin
2
nActEl
3 0 0
Inactive
6
Ras1
0
Ras2
3
Ras3
0
CIroot
8 8 1
Tight
1.0D-9 1.0D-3
Thrs
1.0D-9 1.0D-2 1.0D-6
End of input
>> COPY $Project.JobIph D.JobIph
*-------------------------------------------------------------------------------
>> COPY Q.JobIph JOB001
>> COPY D.JobIph JOB002
&RASSI &END
Nr of JobIph files:
2 1 8
1
1 2 3 4 5 6 7 8
SpinOrbit
J-Value
End of input
*-------------------------------------------------------------------------------
>> FILE StartOrb
#INPORB 1.1
#INFO
* RASSCF average (pseudo-natural) orbitals
0 1 0
9
9
*BC:HOST helblindi PID 13412 DATE Tue Jan 13 10:29:32 2015
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.118658017160E+01
#ORB
* ORBITAL 1 1
-.999738477038E+00-.126464976450E-010.190536979557E-010.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+00
* ORBITAL 1 2
-.803229199288E-020.974277948336E+000.225206490224E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+00
* ORBITAL 1 3
0.000000000000E+000.000000000000E+000.000000000000E+000.999974928575E+00
0.708113147526E-020.342774465313E-060.242729191091E-08-.357056877918E-06
-.252843008803E-08
* ORBITAL 1 4
0.000000000000E+000.000000000000E+000.000000000000E+00-.342774246754E-06
-.242729036323E-080.999974928575E+000.708113147527E-020.612097924636E-06
0.433445455103E-08
* ORBITAL 1 5
0.000000000000E+000.000000000000E+000.000000000000E+000.357057087735E-06
0.252843157381E-08-.612097802243E-06-.433445368433E-080.999974928575E+00
0.708113147527E-02
* ORBITAL 1 6
-.214116747593E-010.224994545455E+00-.974124731929E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+00
* ORBITAL 1 7
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+000.000000000000E+000.000000000000E+00-.708111722521E-02
0.999974928474E+00
* ORBITAL 1 8
0.000000000000E+000.000000000000E+000.000000000000E+00-.708111722521E-02
0.999974928474E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+00
* ORBITAL 1 9
0.000000000000E+000.000000000000E+000.000000000000E+000.000000000000E+00
0.000000000000E+00-.708111722521E-020.999974928474E+000.000000000000E+00
0.000000000000E+00
#OCC
* OCCUPATION NUMBERS
0.200000000000E+010.200000000000E+010.200000000000E+010.200000000000E+01
0.200000000000E+010.200000000000E+010.100000000000E+010.100000000000E+01
0.100000000000E+01
#ONE
* ONE ELECTRON ENERGIES
-.801643591197E+02-.753231908962E+01-.538383770427E+01-.538383770427E+01
-.538383770427E+01-.693627391442E+000.000000000000E+000.000000000000E+00
0.000000000000E+00
#INDEX
* 1234567890
0 iiiiii222
>> EOF
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.02-135-ge74223037
* Linux otis 5.4.0-104-generic #118~18.04.1-Ubuntu SMP Thu Mar 3 13:53:15 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Sun Apr 3 08:58:10 2022
*
#>> 1
#> POTNUC="0.0"/12
#>> 2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="444971.325000000186"/5
#> SEWARD_ATTRACT="-13037.121084770244"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="108.778993906473"/5
#> SEWARD_ATTRACT="-221.066847697522"/5
#>> 3
#> RASSCF_ITER="4"/8
#> E_RASSCF="-341.531462728033"/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]="0.0"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.0"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.0"/5
#>> 4
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-341.459898220843"/8
#> E_RASSCF[1]="-341.459898220843"/8
#> E_RASSCF[2]="-341.459898220843"/8
#> E_RASSCF[3]="-341.459898220843"/8
#> E_RASSCF[4]="-341.459898220843"/8
#> E_RASSCF[5]="-341.412200578599"/8
#> E_RASSCF[6]="-341.412200578599"/8
#> E_RASSCF[7]="-341.412200578599"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000000000012"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="0.000000000001"/5
#> MLTPL__2[3]="0.000000000001"/5
#> MLTPL__2[4]="-0.000000000001"/5
#> MLTPL__2[5]="-0.000000000012"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000000000018"/5
#> MLTPL__2[1]="0.000000000003"/5
#> MLTPL__2[2]="0.000000000013"/5
#> MLTPL__2[3]="-0.000000000024"/5
#> MLTPL__2[4]="0.000000000006"/5
#> MLTPL__2[5]="0.000000000006"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000000000014"/5
#> MLTPL__2[1]="-0.000000000001"/5
#> MLTPL__2[2]="0.000000000000"/5
#> MLTPL__2[3]="-0.000000000000"/5
#> MLTPL__2[4]="0.000000000001"/5
#> MLTPL__2[5]="-0.000000000014"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000000000016"/5
#> MLTPL__2[1]="-0.000000000002"/5
#> MLTPL__2[2]="0.000000000001"/5
#> MLTPL__2[3]="-0.000000000001"/5
#> MLTPL__2[4]="-0.000000000005"/5
#> MLTPL__2[5]="-0.000000000014"/5
#> MLTPL__0="-0.000000000000"/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]="0.000000000000"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="-0.000000000000"/5
#> MLTPL__2[4]="-0.000000000000"/5
#> MLTPL__2[5]="0.0"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000000000001"/5
#> MLTPL__2[1]="-0.000000000001"/5
#> MLTPL__2[2]="-0.000000000009"/5
#> MLTPL__2[3]="-0.000000000007"/5
#> MLTPL__2[4]="-0.000000000001"/5
#> MLTPL__2[5]="0.000000000006"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.000000000031"/5
#> MLTPL__2[1]="-0.000000000000"/5
#> MLTPL__2[2]="-0.000000000005"/5
#> MLTPL__2[3]="0.000000000032"/5
#> MLTPL__2[4]="-0.000000000003"/5
#> MLTPL__2[5]="-0.000000000000"/5
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.000000000029"/5
#> MLTPL__2[1]="0.000000000000"/5
#> MLTPL__2[2]="-0.000000000000"/5
#> MLTPL__2[3]="0.000000000000"/5
#> MLTPL__2[4]="0.000000000002"/5
#> MLTPL__2[5]="0.000000000029"/5
#>> 5
#> E_RASSI[0]="-341.531462728033"/7
#> E_RASSI[1]="-341.459898220843"/7
#> E_RASSI[2]="-341.459898220843"/7
#> E_RASSI[3]="-341.459898220843"/7
#> E_RASSI[4]="-341.459898220843"/7
#> E_RASSI[5]="-341.459898220843"/7
#> E_RASSI[6]="-341.412200578599"/7
#> E_RASSI[7]="-341.412200578599"/7
#> E_RASSI[8]="-341.412200578599"/7
#> ESO_LOW[0]="-341.531472985633"/7
#> ESO_LOW[1]="-341.531472985633"/7
#> ESO_LOW[2]="-341.531472985633"/7
#> ESO_LOW[3]="-341.531472985633"/7
#> ESO_LOW[4]="-341.459930540964"/7
#> ESO_LOW[5]="-341.459930540964"/7
#> ESO_LOW[6]="-341.459930540964"/7
#> ESO_LOW[7]="-341.459930540964"/7
#> ESO_LOW[8]="-341.459898220843"/7
#> ESO_LOW[9]="-341.459898220843"/7
#> ESO_LOW[10]="-341.459898220843"/7
#> ESO_LOW[11]="-341.459898220843"/7
#> ESO_LOW[12]="-341.459898220843"/7
#> ESO_LOW[13]="-341.459898220843"/7
#> ESO_LOW[14]="-341.412200578599"/7
#> ESO_LOW[15]="-341.412200578599"/7
#> ESO_LOW[16]="-341.412158000877"/7
#> ESO_LOW[17]="-341.412158000877"/7
#> ESO_LOW[18]="-341.412158000877"/7
#> ESO_LOW[19]="-341.412158000877"/7
>>EOF
|
