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*-------------------------------------------------------------------------------
* Molecule: Hg+79
* Basis: Small fake basis
* Symmetry: C1
* Features tested: exact decoupling relativistic methods (X2C,BSS)
* Responsible person: D. Peng 041111
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
H-like atoms
expert
Basis set
Hg.ano-rcc..5s.5s / Inline
80.0 0
5 5
5365.5336018834
3117.0606234915
1810.8295747343
1051.9858754173
611.14215137550
1.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 1.0
Hg 0.000000 0.000000 0.000000
End of basis
Douglas
RX2C
CLIGHT
137.03598950
EPOT
1
Hg
FOOC
NoCD
End of input
&SCF &END
UHF
Occupation
1
0
THREsholds
1.0d-10 1.0d-6 0.7d-7 0.2d-5
End of input
&SEWARD &END
Title
H-like atoms
expert
Basis set
Hg.ano-rcc..5s.5s / Inline
80.0 0
5 5
5365.5336018834
3117.0606234915
1810.8295747343
1051.9858754173
611.14215137550
1.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 1.0
Hg 0.000000 0.000000 0.000000
End of basis
Douglas
RBSS
CLIGHT
137.03598950
EPOT
1
Hg
NoCD
End of input
&SCF &END
UHF
Occupation
1
0
THREsholds
1.0d-10 1.0d-6 0.7d-7 0.2d-5
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
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="8048.300402825107"/5
#> SEWARD_ATTRACT="-9351.181870474853"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="8048.300402825107"/5
#> SEWARD_ATTRACT="-9351.181870474853"/5
#>> 2
#> SCF_ITER="6"/8
#> E_SCF="-3256.091656800007"/8
#> MLTPL__0="79"/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
#> EF0___EL="79.834910366989"/5
#> EF0__NUC="0.0"/5
#>> 3
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="8048.300402825107"/5
#> SEWARD_ATTRACT="-9351.181870474853"/5
#> POTNUC="0.0"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="8048.300402825107"/5
#> SEWARD_ATTRACT="-9351.181870474853"/5
#>> 4
#> SCF_ITER="5"/8
#> E_SCF="-3256.091656799897"/8
#> MLTPL__0="79"/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
#> EF0___EL="79.834910366981"/5
#> EF0__NUC="0.0"/5
>>EOF
|
