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|
*-------------------------------------------------------------------------------
* Molecule: C5H5-
* Basis: ANO-RCC-MB
* Symmetry: C2v
* Features tested: Molcas-CheMPS2 interface
* Responsible person: Quan Phung
* Comments: Only run test if CheMPS2 is installed
*-------------------------------------------------------------------------------
* Test if CheMPS2 is available and skip the test if not
>> RM -FORCE TEST_CHEMPS2
>> IF ( $MOLCAS_DRIVER = UNKNOWN_VARIABLE )
>> EXPORT MOLCAS_DRIVER=molcas
>> ENDIF
>> SHELL $MOLCAS_DRIVER have_feature chemps2 || touch TEST_CHEMPS2
>> IF ( -FILE TEST_CHEMPS2 )
>> EXIT 36
>> ENDIF
&GATEWAY
Title
Cyclopentadienyl
Coord
10
converted from coord at Wed Jun 29 2011
C 1.197107 0.000000 0.000000
C 0.369926 1.138516 0.000000
C -0.968480 0.703642 0.000000
C -0.968480 -0.703642 0.000000
C 0.369926 -1.138516 0.000000
H 2.282826 0.000000 0.000000
H 0.705432 2.171097 0.000000
H -1.846845 1.341812 0.000000
H -1.846845 -1.341812 0.000000
H 0.705432 -2.171097 0.000000
Basis
ANO-RCC-MB
&SEWARD
Medium
&SCF
Charge = -1
&RASSCF
LumOrb
Spin
1
Symmetry
1
nActEl
4 0 0
Inactive
9 6 0 1
Ras2
0 0 2 2
CIROOT = 1 1 ; 1
DMRG = 1000
3RDM
&CASPT2
CheMPS2
&RASSCF
LumOrb
Spin
1
Symmetry
1
nActEl
4 0 0
Inactive
9 6 0 1
Ras2
0 0 2 2
CIROOT = 1 2 ; 2
DMRG = 1000
3RDM
&CASPT2
CheMPS2
lRoot = 2
>>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
#> POTNUC="149.541347541017"/12
#>> 2
#> SEWARD_MLTPL1X="2.262204373407"/5
#> SEWARD_KINETIC="75836.251500000013"/5
#> SEWARD_ATTRACT="-2161.433750189271"/5
#> POTNUC="149.541347541017"/12
#> SEWARD_MLTPL1X="2.262204373407"/5
#> SEWARD_KINETIC="16.088985800456"/5
#> SEWARD_ATTRACT="-42.604916305029"/5
#>> 3
#> SCF_ITER="10"/8
#> E_SCF="-192.064891899794"/6
#> MLTPL__0="-1.000000000000"/3
#> MLTPL__1[0]="-0.000005163459"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-0.367192026682"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-0.367193416934"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="0.734385443616"/3
#>> 4
#> RASSCF_ITER="4"/8
#> E_RASSCF="-192.101350225216"/6
#> MLTPL__0="-1.000000000000"/3
#> MLTPL__1[0]="-0.000003086371"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-0.399227360420"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-0.399225318460"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="0.798452678880"/3
#>> 5
#> E_CASPT2="-192.333717787183"/6
#>> 6
#> RASSCF_ITER="14"/8
#> E_RASSCF="-191.823288671253"/6
#> MLTPL__0="-1.000000000000"/3
#> MLTPL__1[0]="-0.106447539002"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-0.551607766902"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-0.440405370243"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="0.992013137145"/3
#> MLTPL__0="-1.000000000000"/3
#> MLTPL__1[0]="-0.786903716678"/3
#> MLTPL__1[1]="0.0"/3
#> MLTPL__1[2]="0.0"/3
#> MLTPL__2[0]="-0.992213232285"/3
#> MLTPL__2[1]="0.0"/3
#> MLTPL__2[2]="0.0"/3
#> MLTPL__2[3]="-0.862174620753"/3
#> MLTPL__2[4]="0.0"/3
#> MLTPL__2[5]="1.854387853038"/3
#>> 7
#> E_CASPT2="-192.031292720345"/6
>>EOF
|
