1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66
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********************************************************************************
* Author = Nike dattani
* Date = October 2022
* Description = Test for the LEVEL program
* Type = core
********************************************************************************
* (6,6)Li2(a-state) from 2013: https://doi.org/10.1103/PhysRevA.87.052505
********************************************************************************
&LEVEL
IAN1 = 3
IMN1 = 6
IAN2 = 3
IMN2 = 6
CHARGE = 0
NUMPOT = 1
RH = 0.0005
RMIN = 0.125
PRV = 1
ARV = 5.0d0
EPS = 2.d-10
NTP = -1
LPPOT = 0
IOMEG1 = 0
VLIM = 0.0d0
IPOTL = 4
PPAR = 5
QPAR = 3
NSR = 3
NLR = 3
IBOB = -1
DSCM = 3.337678701485D+02
REQ = 4.170010583477D+00
RREF = 8.0d0
NCMM = 3
IVSR = -2
IDSTT = 1
RHOAB = 0.54d0
MMLR = 6 8 10
CMM = 6.719000000d+06 1.126350000d+08 2.786940000d+09
PARM = -5.156803528943D-01 -9.585070416286D-02 1.170797201140D-01 -2.282814434665D-02
NLEV1 = -999
AUTO1 = 1
LCDC = 0
LXPCT = 0
NJM = 0
LPRWF = 0
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-193-gc56795fcb
* Linux gra-login2 3.10.0-1160.80.1.el7.x86_64 #1 SMP Tue Nov 8 15:48:59 UTC 2022 x86_64 GNU/Linux
* Fri Dec 30 10:31:14 2022
*
#>> 1
#> VIBRATIONAL_ENERGY:[0]="-299.366209343434"/2
#> VIBRATIONAL_ENERGY:[1]="-236.654248243213"/2
#> VIBRATIONAL_ENERGY:[2]="-181.534752291228"/2
#> VIBRATIONAL_ENERGY:[3]="-133.799797469276"/2
#> VIBRATIONAL_ENERGY:[4]="-93.372923484722"/2
#> VIBRATIONAL_ENERGY:[5]="-60.279884342828"/2
#> VIBRATIONAL_ENERGY:[6]="-34.606936420831"/2
#> VIBRATIONAL_ENERGY:[7]="-16.410946495405"/2
#> VIBRATIONAL_ENERGY:[8]="-5.483559334205"/2
#> VIBRATIONAL_ENERGY:[9]="-0.815126503348"/2
>>EOF
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