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|
***********************************************************
* This test checks the ability of RASSCF code to compute *
* 588 roots. In the Molcas.fh the parameter MaxRoot=600 *
* The computation of the multipole moments is disabled, *
* since the test is on a simple ion, and levels are *
* degenerate. Computation of multipole moments becomes *
* platform-dependent. *
* *
* Unanswered question: *
* Why MLTPL__2 is not exactly zero in this free-ion case?*
* *
* Author: Liviu Ungur *
* ion: Tb3+ *
* active space: CAS(8 in 7) *
* Symmetry group: Ci (inversion) *
***********************************************************
>> export MOLCAS_NOCHECK=MLTPL
&SEWARD &END
Title
Tb3+ free ion
RX2C
AMFI
SYMM
XYZ
Basis Set
Tb.ANO-RCC-MB.
Tb1 0.00000000 0.00000000 0.00000000 Angstrom
End of Basis Set
NoCD
End Of Input
>>COPY StartOrbFile INPORB
&RASSCF &END
LUMORB
Symmetry
1
Spin
3
nActEl
8 0 0
CIroot
588 588 1
Inactive
15 12
Ras1
0 0
Ras2
0 7
Ras3
0 0
ORBL
ALL
ORBA
FULL
End of Input
>>FILE StartOrbFile
#INPORB 2.0
#INFO
* RASSCF average (pseudo-natural) orbitals
0 2 0
21 22
21 22
*BC:HOST borr.teokem.lu.se PID 15332 DATE Wed Feb 10 16:45:11 2016
#EXTRAS
* ACTIVE TWO-EL ENERGY
0.312858048696E+02
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#OCC
* OCCUPATION NUMBERS
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000
2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000
2.0000 2.0000 1.1429 1.1429 1.1429 1.1429 1.1429 1.1429 1.1429 0.0000
0.0000 0.0000
#ONE
* ONE ELECTRON ENERGIES
-1.9219E+03 -3.2442E+02 -7.5094E+01 -4.8847E+01 -4.8847E+01 -4.8847E+01 -4.8847E+01 -4.8847E+01 -1.6913E+01 -7.6335E+00
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-4.9838E-01 -4.9838E-01
#INDEX
* 1234567890
0 iiiiiiiiii
1 iiiiisssss
2 s
* 1234567890
0 iiiiiiiiii
1 ii2222222s
2 ss
>>EOF
>>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
#> SEWARD_MLTPL1X="0.000023906276"/5
#> SEWARD_KINETIC="72563454.150000020862"/5
#> SEWARD_ATTRACT="-721434.252632774995"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.010077180314"/5
#> SEWARD_KINETIC="3379.419898555838"/5
#> SEWARD_ATTRACT="-5142.046750983793"/5
#>> 2
#> RASSCF_ITER="4"/8
#> E_RASSCF[0]="-11703.091888788034"/8
#> E_RASSCF[1]="-11703.091888788033"/8
#> E_RASSCF[2]="-11703.091888788029"/8
#> E_RASSCF[3]="-11703.086119792264"/8
#> E_RASSCF[4]="-11703.086119792262"/8
#> E_RASSCF[5]="-11703.086119792260"/8
#> E_RASSCF[6]="-11703.086119792260"/8
#> E_RASSCF[7]="-11703.086119792259"/8
#> E_RASSCF[8]="-11703.086119792257"/8
#> E_RASSCF[9]="-11703.086119792257"/8
#> E_RASSCF[10]="-11703.086119792257"/8
#> E_RASSCF[11]="-11703.086119792255"/8
#> E_RASSCF[12]="-11703.086119792253"/8
#> E_RASSCF[13]="-11703.086119792253"/8
#> E_RASSCF[14]="-11703.086119792253"/8
#> E_RASSCF[15]="-11703.086119792251"/8
#> E_RASSCF[16]="-11703.086119792250"/8
#> E_RASSCF[17]="-11703.086119792250"/8
#> E_RASSCF[18]="-11703.086119792248"/8
#> E_RASSCF[19]="-11703.086119792248"/8
#> E_RASSCF[20]="-11703.086119792246"/8
#> E_RASSCF[21]="-11703.086119792246"/8
#> E_RASSCF[22]="-11703.086119792246"/8
#> E_RASSCF[23]="-11703.086119792244"/8
#> E_RASSCF[24]="-11703.086119792242"/8
#> E_RASSCF[25]="-11703.086119792242"/8
#> E_RASSCF[26]="-11703.081798024443"/8
#> E_RASSCF[27]="-11703.081798024437"/8
#> E_RASSCF[28]="-11703.081798024434"/8
#> E_RASSCF[29]="-11703.081798024432"/8
#> E_RASSCF[30]="-11703.081798024430"/8
#> E_RASSCF[31]="-11703.081798024430"/8
#> E_RASSCF[32]="-11703.081798024428"/8
#> E_RASSCF[33]="-11703.081798024428"/8
#> E_RASSCF[34]="-11703.081798024428"/8
#> E_RASSCF[35]="-11703.081798024428"/8
#> E_RASSCF[36]="-11703.081798024426"/8
#> E_RASSCF[37]="-11703.081798024425"/8
#> E_RASSCF[38]="-11703.081798024425"/8
#> E_RASSCF[39]="-11703.081798024423"/8
#> E_RASSCF[40]="-11703.081798024421"/8
#> E_RASSCF[41]="-11703.081798024421"/8
#> E_RASSCF[42]="-11703.081798024419"/8
#> E_RASSCF[43]="-11703.081798024419"/8
#> E_RASSCF[44]="-11703.081798024414"/8
#> E_RASSCF[45]="-11703.079217130693"/8
#> E_RASSCF[46]="-11703.079217130691"/8
#> E_RASSCF[47]="-11703.079217130689"/8
#> E_RASSCF[48]="-11703.079217130689"/8
#> E_RASSCF[49]="-11703.079217130688"/8
#> E_RASSCF[50]="-11703.079217130688"/8
#> E_RASSCF[51]="-11703.079217130686"/8
#> E_RASSCF[52]="-11703.079217130684"/8
#> E_RASSCF[53]="-11703.079217130684"/8
#> E_RASSCF[54]="-11703.079217130682"/8
#> E_RASSCF[55]="-11703.079217130680"/8
#> E_RASSCF[56]="-11703.079217130680"/8
#> E_RASSCF[57]="-11703.079217130680"/8
#> E_RASSCF[58]="-11703.079217130680"/8
#> E_RASSCF[59]="-11703.079217130678"/8
#> E_RASSCF[60]="-11703.077457917261"/8
#> E_RASSCF[61]="-11703.077457917261"/8
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#> E_RASSCF[65]="-11703.077457917256"/8
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#> E_RASSCF[68]="-11703.077457917252"/8
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#> E_RASSCF[70]="-11703.077457917250"/8
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#> E_RASSCF[75]="-11703.074964400268"/8
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#> E_RASSCF[77]="-11703.074964400266"/8
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#> E_RASSCF[83]="-11703.073282574460"/8
#> E_RASSCF[84]="-11703.073282574460"/8
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#> E_RASSCF[89]="-11703.073282574453"/8
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#> E_RASSCF[103]="-11703.059351835149"/8
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#> E_RASSCF[107]="-11703.059351835145"/8
#> E_RASSCF[108]="-11703.059351835145"/8
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#> E_RASSCF[118]="-11703.046673916537"/8
#> E_RASSCF[119]="-11703.046673916537"/8
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#> E_RASSCF[123]="-11703.046673916533"/8
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#> E_RASSCF[125]="-11703.046673916529"/8
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#> E_RASSCF[134]="-11703.044237258289"/8
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#> E_RASSCF[137]="-11703.041816448362"/8
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#> E_RASSCF[359]="-11702.902846417341"/8
#> E_RASSCF[360]="-11702.902846417339"/8
#> E_RASSCF[361]="-11702.902846417339"/8
#> E_RASSCF[362]="-11702.902846417337"/8
#> E_RASSCF[363]="-11702.902846417335"/8
#> E_RASSCF[364]="-11702.902846417333"/8
#> E_RASSCF[365]="-11702.902846417332"/8
#> E_RASSCF[366]="-11702.898539454925"/8
#> E_RASSCF[367]="-11702.898539454925"/8
#> E_RASSCF[368]="-11702.898539454924"/8
#> E_RASSCF[369]="-11702.898539454922"/8
#> E_RASSCF[370]="-11702.898539454920"/8
#> E_RASSCF[371]="-11702.888556989592"/8
#> E_RASSCF[372]="-11702.888556989588"/8
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#> E_RASSCF[374]="-11702.888556989585"/8
#> E_RASSCF[375]="-11702.888556989585"/8
#> E_RASSCF[376]="-11702.888556989583"/8
#> E_RASSCF[377]="-11702.888556989581"/8
#> E_RASSCF[378]="-11702.872169385235"/8
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#> E_RASSCF[380]="-11702.872169385233"/8
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#> E_RASSCF[383]="-11702.872169385228"/8
#> E_RASSCF[384]="-11702.872169385228"/8
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#> E_RASSCF[386]="-11702.872169385226"/8
#> E_RASSCF[387]="-11702.872169385224"/8
#> E_RASSCF[388]="-11702.872169385224"/8
#> E_RASSCF[389]="-11702.872169385222"/8
#> E_RASSCF[390]="-11702.872169385222"/8
#> E_RASSCF[391]="-11702.872169385220"/8
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#> E_RASSCF[394]="-11702.872169385217"/8
#> E_RASSCF[395]="-11702.872169385217"/8
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#> E_RASSCF[397]="-11702.853328862266"/8
#> E_RASSCF[398]="-11702.853328862260"/8
#> E_RASSCF[399]="-11702.853328862260"/8
#> E_RASSCF[400]="-11702.853328862260"/8
#> E_RASSCF[401]="-11702.853328862260"/8
#> E_RASSCF[402]="-11702.853328862257"/8
#> E_RASSCF[403]="-11702.853328862257"/8
#> E_RASSCF[404]="-11702.853328862255"/8
#> E_RASSCF[405]="-11702.853328862255"/8
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#> E_RASSCF[408]="-11702.853328862251"/8
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#> E_RASSCF[410]="-11702.853328862248"/8
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#> E_RASSCF[413]="-11702.853328862244"/8
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#> E_RASSCF[416]="-11702.843055485915"/8
#> E_RASSCF[417]="-11702.843055485915"/8
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#> E_RASSCF[421]="-11702.843055485910"/8
#> E_RASSCF[422]="-11702.843055485908"/8
#> E_RASSCF[423]="-11702.843055485908"/8
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#> E_RASSCF[426]="-11702.842313104955"/8
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#> E_RASSCF[436]="-11702.842313104942"/8
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#> E_RASSCF[441]="-11702.838107254483"/8
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#> E_RASSCF[443]="-11702.838107254480"/8
#> E_RASSCF[444]="-11702.838107254480"/8
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#> E_RASSCF[446]="-11702.838107254478"/8
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#> E_RASSCF[451]="-11702.838107254471"/8
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#> E_RASSCF[460]="-11702.829797734019"/8
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#> E_RASSCF[463]="-11702.829797734013"/8
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#> E_RASSCF[467]="-11702.808629335104"/8
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#> E_RASSCF[470]="-11702.808629335099"/8
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#> E_RASSCF[475]="-11702.773122791381"/8
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#> E_RASSCF[481]="-11702.771500334653"/8
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#> E_RASSCF[483]="-11702.771500334651"/8
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#> E_RASSCF[485]="-11702.771500334649"/8
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#> E_RASSCF[493]="-11702.750286977625"/8
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#> E_RASSCF[502]="-11702.744811992825"/8
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#> E_RASSCF[504]="-11702.744811992823"/8
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#> E_RASSCF[506]="-11702.744811992821"/8
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#> E_RASSCF[508]="-11702.744811992819"/8
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#> E_RASSCF[514]="-11702.744811992812"/8
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#> E_RASSCF[516]="-11702.743417639769"/8
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#> E_RASSCF[518]="-11702.743417639766"/8
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#> E_RASSCF[521]="-11702.743417639762"/8
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#> E_RASSCF[527]="-11702.740092051094"/8
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#> E_RASSCF[555]="-11702.653356919007"/8
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#> E_RASSCF[560]="-11702.605952525397"/8
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#> E_RASSCF[565]="-11702.605952525388"/8
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#> E_RASSCF[567]="-11702.580708355259"/8
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#> E_RASSCF[569]="-11702.580708355257"/8
#> E_RASSCF[570]="-11702.580708355255"/8
#> E_RASSCF[571]="-11702.580708355255"/8
#> E_RASSCF[572]="-11702.580708355254"/8
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#> E_RASSCF[574]="-11702.580708355252"/8
#> E_RASSCF[575]="-11702.580708355250"/8
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#> E_RASSCF[578]="-11702.522603147301"/8
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#> E_RASSCF[580]="-11702.522603147298"/8
#> E_RASSCF[581]="-11702.522603147298"/8
#> E_RASSCF[582]="-11702.522603147296"/8
#> E_RASSCF[583]="-11702.522603147296"/8
#> E_RASSCF[584]="-11702.522603147294"/8
#> E_RASSCF[585]="-11702.493036787891"/8
#> E_RASSCF[586]="-11702.493036787890"/8
#> E_RASSCF[587]="-11702.493036787888"/8
>>EOF
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