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*-------------------------------------------------------------------------------
* Molecule: NaCl
* Basis: CG-AIMP
* Symmetry: C1
* Features tested: MCLR (keyword sala) with Cholesky undifferentiated ERIs
* also tested: seward, scf, rasscf all with Cholesky
* Responsible person: F. Aquilante 081023
* Comments: Test of mclr with Cholesky (so far, available without symm. only)
*-------------------------------------------------------------------------------
&SEWARD &END
ChoInput
Parallel
ThrC
1.0d-7
EndChoInp
Basis set
Cl.CG-AIMP...1s2p1d.
Cl -0.1472860990 0.2 0.3
End of Basis
Basis set
Na.CG-AIMP...1s2p.
Na 4.8716010705 -0.6 -0.4
End of Basis
* Perturbing field from two charge monopoles at 'general' position
XField
2
4.0 5.0 6.0 2.0 0.0 0.0 0.0
-4.0 7.0 8.0 2.0 0.0 0.0 0.0
End Of input
&SCF &END
Occupations
7
End of Input
&RASSCF &END
nactel
8 0 0
Inactive
3
Ras2
7
Ciroot
2 2
1 2
1 1
End Of Input
&MCLR &END
sala
2
End Of Input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 20.10-241-g70ed4f8b
* Linux otis 4.15.0-1073-oem #83-Ubuntu SMP Mon Feb 17 11:21:18 UTC 2020 x86_64 x86_64 x86_64 GNU/Linux
* Fri Nov 27 18:01:51 2020
*
#>> 1
#> POTNUC="15.079575092932"/12
#> SEWARD_MLTPL1X="-0.147286099000"/5
#> SEWARD_KINETIC="3.071348006185"/5
#> SEWARD_ATTRACT="-7.472003925220"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-42.659155385797"/7
#> MLTPL__0="-0.000000000000"/4
#> MLTPL__1[0]="4.217805111458"/4
#> MLTPL__1[1]="-1.052221474196"/4
#> MLTPL__1[2]="-1.025937418730"/4
#> MLTPL__2[0]="7.707372702625"/4
#> MLTPL__2[1]="-1.542478575303"/4
#> MLTPL__2[2]="-1.285315637812"/4
#> MLTPL__2[3]="-3.732898337531"/4
#> MLTPL__2[4]="-0.442592611303"/4
#> MLTPL__2[5]="-3.974474365094"/4
#>> 3
#> RASSCF_ITER="45"/8
#> E_RASSCF[0]="-42.683606858575"/7
#> E_RASSCF[1]="-42.569458306676"/7
#> MLTPL__0="-0.000000000000"/4
#> MLTPL__1[0]="3.544509270280"/4
#> MLTPL__1[1]="-1.169828974409"/4
#> MLTPL__1[2]="-1.190869970844"/4
#> MLTPL__2[0]="6.621771429577"/4
#> MLTPL__2[1]="-2.255515490152"/4
#> MLTPL__2[2]="-2.182781446426"/4
#> MLTPL__2[3]="-3.141681014858"/4
#> MLTPL__2[4]="-0.550025628629"/4
#> MLTPL__2[5]="-3.480090414719"/4
#> MLTPL__0="-0.000000000000"/4
#> MLTPL__1[0]="-0.084763995460"/4
#> MLTPL__1[1]="-1.697512201414"/4
#> MLTPL__1[2]="-1.957842559812"/4
#> MLTPL__2[0]="-0.013941229739"/4
#> MLTPL__2[1]="-6.331551938998"/4
#> MLTPL__2[2]="-7.396093229596"/4
#> MLTPL__2[3]="0.636879050496"/4
#> MLTPL__2[4]="-2.439297772093"/4
#> MLTPL__2[5]="-0.622937820757"/4
#>> 4
#> MLTPL__0="-0.000000000000"/4
#> MLTPL__1[0]="-0.611634165050"/4
#> MLTPL__1[1]="-1.675613221102"/4
#> MLTPL__1[2]="-1.955701681714"/4
#> MLTPL__2[0]="-2.208687507583"/4
#> MLTPL__2[1]="-6.663131645719"/4
#> MLTPL__2[2]="-7.906374938178"/4
#> MLTPL__2[3]="1.699944495423"/4
#> MLTPL__2[4]="-2.073675564897"/4
#> MLTPL__2[5]="0.508743012160"/4
>>EOF
|
