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|
* This is a test for the Fragment Ab Initio Embedding Model Potential
* (FAIEMP) function in MOLCAS
*
* History of the FAIEMP in MOLCAS:
* The function was first developed by Ben Swerts in 2006-2007 and included
* in some development version of MOLCAS-6.7.
* Official reference for this method:
*
* B. Swerts, L.F. Chibotaru, R. Lindh, L. Seijo, Z. Barandiaran, S. Clima,
* K. Pierloot, M.F.A. Hendrickx
* J. Chem. Theory Comput. 2008, 4, 586-594. doi:10.1021/ct7003148
*
* In the official implementation of FAIEMP no official TEST existed
* in MOLCAS suite for this function.
* It seems that it was not used by anyone so far.
* In the late December 2015, I noticed that this function is broken,
* i.e. not working in the current development version.
*
* I have fixed it now, and this test reproduces the results obtained by
* Ben Swerts using his own MOLCAS 6.7.patch.997 version at the time of
* development.
*
* However, acknowledge the fact that this is not a proof that the FAIEMP
* method is "bug-free". It is simply now in the same status as initially
* left by Ben Swerts.
* More testing & validation & further development of FAIEMP is mandatory.
*
****************************************************************************
*
&SEWARD &END
NoCD
Title
Generation of FAIEMP for Na in NaCl
Expert
Basis set
Na.STO-3G.Hehre.9s6p.3s2p.
Na 0.0000 0.0000 0.0000
End Of Basis
Basis set
Na.FRAGMENT.Ungur.... / inline
*first comment
*second comment
0.0 0
0 0
LBASIS
1
Na.STO-3G.Hehre.9s6p.3s2p.......................................................
RELCOORDS
1
1 0.0 0.0 0.0
ENERGIES
5
-4.0245E+01 -2.7827E+00 -1.4384E+00 -1.4384E+00 -1.4384E+00
MOCOEFF
9
-9.93672869156805E-01 -2.25023870691703E-02 5.92611617600444E-03 -1.16850759238182E-19 2.20656055373479E-19
-1.62657607568178E-20 2.84543714543428E-20 3.85983697272690E-20 -6.37167838162404E-20
2.99985073968502E-01 -1.00497907807837E+00 -7.07283908487561E-02 1.78095280817996E-16 -8.61320720641540E-17
3.27583568526930E-17 -5.46506532442045E-17 1.86218117783038E-17 -3.10648683835388E-17
4.18316834014272E-18 -1.68830239374514E-17 3.13456449201637E-17 -3.07345701732995E-19 5.12504332474677E-19
1.36174712153864E-19 -2.27038288233121E-19 9.08231682743319E-01 1.73064558192149E-01
1.09735848409601E-17 -4.42899537015983E-17 8.22325041757692E-17 4.36723888301830E-19 -7.28326533643366E-19
9.08231682743304E-01 1.73064558192173E-01 -5.81946867206950E-20 9.69769001639076E-20
1.51334552783094E-17 -3.54184112219942E-17 -1.76266293035300E-16 -9.08231682743312E-01 -1.73064558192161E-01
-4.36647820170253E-19 7.28353379876446E-19 2.10008617231624E-19 -3.50381008667064E-19
MULLIKEN
1.0000
*
fragment
Na-002 -5.3295583150 -5.3295583150 0.0000000000
Na-003 -5.3295583150 0.0000000000 -5.3295583150
Na-004 -5.3295583150 0.0000000000 5.3295583150
Na-005 -5.3295583150 5.3295583150 0.0000000000
Na-006 0.0000000000 -5.3295583150 -5.3295583150
Na-007 0.0000000000 -5.3295583150 5.3295583150
Na-008 5.3295583150 -5.3295583150 0.0000000000
Na-009 0.0000000000 5.3295583150 -5.3295583150
Na-010 5.3295583150 0.0000000000 -5.3295583150
Na-011 0.0000000000 5.3295583150 5.3295583150
Na-012 5.3295583150 0.0000000000 5.3295583150
Na-013 5.3295583150 5.3295583150 0.0000000000
End of basis
Basis set
Cl.FRAGMENT.Ungur.... / inline
*first comment
*second comment
0.0 0
0 0
LBASIS
1
Cl.STO-3G.Hehre.9s6p.3s2p.......................................................
RELCOORDS
1
1 0.0 0.0 0.0
ENERGIES
9
-1.0333E+02 -1.0056E+01 -7.4969E+00 -7.4969E+00 -7.4969E+00 -8.3359E-01 -2.6532E-01 -2.6532E-01 -2.6532E-01
MOCOEFF
9
-9.94484557667079E-01 -1.57977224002263E-02 1.63371678749031E-03 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.77191701503480E-01 -1.05365154308984E+00 -4.22552347991014E-02 -1.46938914323843E-32 5.40791627391587E-32
-1.87374212503008E-32 6.89609051332671E-32 -1.42348105634213E-32 5.23895688601427E-32
7.48143292343757E-33 -2.45498662235777E-32 8.60616868742570E-32 9.89579215348819E-01 4.13293133252599E-02
8.16353168918513E-48 -3.00449313088522E-47 5.60504864217550E-20 -2.06287312708098E-19
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -9.89579215348819E-01 -4.13293133252586E-02
-3.81850266952703E-33 1.25301838124600E-32 -4.39256469230433E-32 -2.40328207700936E-63 -1.00371952471424E-64
-9.89579215348818E-01 -4.13293133252615E-02 -3.16339227394008E-48 1.16424982706194E-47
8.92111201592419E-02 -2.92740854322675E-01 1.02622847353133E+00 7.62893787507510E-17 -2.80774207956818E-16
9.72830262939145E-17 -3.58038892210104E-16 7.39058716688656E-17 -2.72001986658985E-16
2.36351676103758E-17 -7.75573621984643E-17 2.71884064847049E-16 -1.82545083651938E-04 6.71836002836494E-04
1.73862873079540E-35 -6.39882134071302E-35 -2.79146461371079E-01 1.02736616654703E+00
-2.43655119880493E-17 7.99539427669883E-17 -2.80285486043355E-16 2.79146461371080E-01 -1.02736616654703E+00
-2.65869695382187E-32 9.78502569598111E-32 -1.82545083651937E-04 6.71836002836494E-04
3.10902235688702E-17 -1.02020674018979E-16 3.57642327748804E-16 3.76107469479453E-48 -1.38421990818344E-47
-2.79146521057857E-01 1.02736638621728E+00 2.57563190456053E-32 -9.47931441877388E-32
MULLIKEN
-1.0000
*
fragment
Cl-014 -5.3295583150 -5.3295583150 -5.3295583150
Cl-015 -5.3295583150 -5.3295583150 5.3295583150
Cl-016 -5.3295583150 5.3295583150 -5.3295583150
Cl-017 -5.3295583150 5.3295583150 5.3295583150
Cl-018 -5.3295583150 0.0000000000 0.0000000000
Cl-019 5.3295583150 -5.3295583150 -5.3295583150
Cl-020 5.3295583150 -5.3295583150 5.3295583150
Cl-021 0.0000000000 -5.3295583150 0.0000000000
Cl-022 5.3295583150 5.3295583150 -5.3295583150
Cl-023 0.0000000000 0.0000000000 -5.3295583150
Cl-024 5.3295583150 5.3295583150 5.3295583150
Cl-025 5.3295583150 0.0000000000 0.0000000000
Cl-026 0.0000000000 5.3295583150 0.0000000000
Cl-027 0.0000000000 0.0000000000 5.3295583150
End of basis
XField
98
* Na__02F 30
-10.6591166300 -5.3295583150 -5.3295583150 0.50000 .0 .0 .0
-5.3295583150 -10.6591166300 -5.3295583150 0.50000 .0 .0 .0
-5.3295583150 -5.3295583150 -10.6591166300 0.50000 .0 .0 .0
-10.6591166300 -5.3295583150 5.3295583150 0.50000 .0 .0 .0
-5.3295583150 -10.6591166300 5.3295583150 0.50000 .0 .0 .0
-5.3295583150 -5.3295583150 10.6591166300 0.50000 .0 .0 .0
-10.6591166300 5.3295583150 -5.3295583150 0.50000 .0 .0 .0
-5.3295583150 5.3295583150 -10.6591166300 0.50000 .0 .0 .0
-10.6591166300 0.0000000000 0.0000000000 0.50000 .0 .0 .0
-10.6591166300 5.3295583150 5.3295583150 0.50000 .0 .0 .0
-5.3295583150 5.3295583150 10.6591166300 0.50000 .0 .0 .0
-5.3295583150 10.6591166300 -5.3295583150 0.50000 .0 .0 .0
-5.3295583150 10.6591166300 5.3295583150 0.50000 .0 .0 .0
5.3295583150 -10.6591166300 -5.3295583150 0.50000 .0 .0 .0
5.3295583150 -5.3295583150 -10.6591166300 0.50000 .0 .0 .0
0.0000000000 -10.6591166300 0.0000000000 0.50000 .0 .0 .0
5.3295583150 -10.6591166300 5.3295583150 0.50000 .0 .0 .0
5.3295583150 -5.3295583150 10.6591166300 0.50000 .0 .0 .0
0.0000000000 0.0000000000 -10.6591166300 0.50000 .0 .0 .0
5.3295583150 5.3295583150 -10.6591166300 0.50000 .0 .0 .0
0.0000000000 0.0000000000 10.6591166300 0.50000 .0 .0 .0
5.3295583150 5.3295583150 10.6591166300 0.50000 .0 .0 .0
5.3295583150 10.6591166300 -5.3295583150 0.50000 .0 .0 .0
0.0000000000 10.6591166300 0.0000000000 0.50000 .0 .0 .0
5.3295583150 10.6591166300 5.3295583150 0.50000 .0 .0 .0
10.6591166300 -5.3295583150 -5.3295583150 0.50000 .0 .0 .0
10.6591166300 -5.3295583150 5.3295583150 0.50000 .0 .0 .0
10.6591166300 5.3295583150 -5.3295583150 0.50000 .0 .0 .0
10.6591166300 0.0000000000 0.0000000000 0.50000 .0 .0 .0
10.6591166300 5.3295583150 5.3295583150 0.50000 .0 .0 .0
* Na__02E 12
-10.6591166300 -10.6591166300 0.0000000000 0.25000 .0 .0 .0
-10.6591166300 0.0000000000 -10.6591166300 0.25000 .0 .0 .0
-10.6591166300 0.0000000000 10.6591166300 0.25000 .0 .0 .0
-10.6591166300 10.6591166300 0.0000000000 0.25000 .0 .0 .0
0.0000000000 -10.6591166300 -10.6591166300 0.25000 .0 .0 .0
0.0000000000 -10.6591166300 10.6591166300 0.25000 .0 .0 .0
0.0000000000 10.6591166300 -10.6591166300 0.25000 .0 .0 .0
0.0000000000 10.6591166300 10.6591166300 0.25000 .0 .0 .0
10.6591166300 -10.6591166300 0.0000000000 0.25000 .0 .0 .0
10.6591166300 0.0000000000 -10.6591166300 0.25000 .0 .0 .0
10.6591166300 0.0000000000 10.6591166300 0.25000 .0 .0 .0
10.6591166300 10.6591166300 0.0000000000 0.25000 .0 .0 .0
* Na__02C 8
-10.6591166300 -10.6591166300 -10.6591166300 0.12500 .0 .0 .0
-10.6591166300 -10.6591166300 10.6591166300 0.12500 .0 .0 .0
-10.6591166300 10.6591166300 -10.6591166300 0.12500 .0 .0 .0
-10.6591166300 10.6591166300 10.6591166300 0.12500 .0 .0 .0
10.6591166300 -10.6591166300 -10.6591166300 0.12500 .0 .0 .0
10.6591166300 -10.6591166300 10.6591166300 0.12500 .0 .0 .0
10.6591166300 10.6591166300 -10.6591166300 0.12500 .0 .0 .0
10.6591166300 10.6591166300 10.6591166300 0.12500 .0 .0 .0
* Cl__02F 24
-5.3295583150 -10.6591166300 0.0000000000 -0.50000 .0 .0 .0
-10.6591166300 -5.3295583150 0.0000000000 -0.50000 .0 .0 .0
-5.3295583150 0.0000000000 -10.6591166300 -0.50000 .0 .0 .0
-10.6591166300 0.0000000000 -5.3295583150 -0.50000 .0 .0 .0
-10.6591166300 5.3295583150 0.0000000000 -0.50000 .0 .0 .0
-10.6591166300 0.0000000000 5.3295583150 -0.50000 .0 .0 .0
-5.3295583150 0.0000000000 10.6591166300 -0.50000 .0 .0 .0
-5.3295583150 10.6591166300 0.0000000000 -0.50000 .0 .0 .0
0.0000000000 -5.3295583150 -10.6591166300 -0.50000 .0 .0 .0
0.0000000000 -10.6591166300 -5.3295583150 -0.50000 .0 .0 .0
5.3295583150 -10.6591166300 0.0000000000 -0.50000 .0 .0 .0
0.0000000000 -10.6591166300 5.3295583150 -0.50000 .0 .0 .0
0.0000000000 -5.3295583150 10.6591166300 -0.50000 .0 .0 .0
5.3295583150 0.0000000000 -10.6591166300 -0.50000 .0 .0 .0
0.0000000000 5.3295583150 -10.6591166300 -0.50000 .0 .0 .0
5.3295583150 0.0000000000 10.6591166300 -0.50000 .0 .0 .0
0.0000000000 5.3295583150 10.6591166300 -0.50000 .0 .0 .0
0.0000000000 10.6591166300 -5.3295583150 -0.50000 .0 .0 .0
5.3295583150 10.6591166300 0.0000000000 -0.50000 .0 .0 .0
0.0000000000 10.6591166300 5.3295583150 -0.50000 .0 .0 .0
10.6591166300 -5.3295583150 0.0000000000 -0.50000 .0 .0 .0
10.6591166300 0.0000000000 -5.3295583150 -0.50000 .0 .0 .0
10.6591166300 5.3295583150 0.0000000000 -0.50000 .0 .0 .0
10.6591166300 0.0000000000 5.3295583150 -0.50000 .0 .0 .0
* Cl__02E 24
-5.3295583150 -10.6591166300 -10.6591166300 -0.25000 .0 .0 .0
-10.6591166300 -5.3295583150 -10.6591166300 -0.25000 .0 .0 .0
-10.6591166300 -10.6591166300 -5.3295583150 -0.25000 .0 .0 .0
-10.6591166300 -10.6591166300 5.3295583150 -0.25000 .0 .0 .0
-5.3295583150 -10.6591166300 10.6591166300 -0.25000 .0 .0 .0
-10.6591166300 -5.3295583150 10.6591166300 -0.25000 .0 .0 .0
-10.6591166300 5.3295583150 -10.6591166300 -0.25000 .0 .0 .0
-10.6591166300 5.3295583150 10.6591166300 -0.25000 .0 .0 .0
-5.3295583150 10.6591166300 -10.6591166300 -0.25000 .0 .0 .0
-10.6591166300 10.6591166300 -5.3295583150 -0.25000 .0 .0 .0
-10.6591166300 10.6591166300 5.3295583150 -0.25000 .0 .0 .0
-5.3295583150 10.6591166300 10.6591166300 -0.25000 .0 .0 .0
5.3295583150 -10.6591166300 -10.6591166300 -0.25000 .0 .0 .0
5.3295583150 -10.6591166300 10.6591166300 -0.25000 .0 .0 .0
5.3295583150 10.6591166300 -10.6591166300 -0.25000 .0 .0 .0
5.3295583150 10.6591166300 10.6591166300 -0.25000 .0 .0 .0
10.6591166300 -5.3295583150 -10.6591166300 -0.25000 .0 .0 .0
10.6591166300 -10.6591166300 -5.3295583150 -0.25000 .0 .0 .0
10.6591166300 -10.6591166300 5.3295583150 -0.25000 .0 .0 .0
10.6591166300 -5.3295583150 10.6591166300 -0.25000 .0 .0 .0
10.6591166300 5.3295583150 -10.6591166300 -0.25000 .0 .0 .0
10.6591166300 5.3295583150 10.6591166300 -0.25000 .0 .0 .0
10.6591166300 10.6591166300 -5.3295583150 -0.25000 .0 .0 .0
10.6591166300 10.6591166300 5.3295583150 -0.25000 .0 .0 .0
End of input
&SCF &END
Title
Na+ in NaCl
Occupied
5
End of input
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.02-1119-gde6a49c4e
* 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
* Thu May 13 20:23:52 2021
*
#>> 1
#> POTNUC="-3.615583004782"/12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="55.644110808127"/5
#> SEWARD_ATTRACT="-166.834766939069"/5
#>> 2
#> SCF_ITER="7"/8
#> E_SCF="-160.117340525792"/8
#> MLTPL__0="1"/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
>>EOF
|
