Commit e881a57b authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

tests for molcas

parent 682f0b31
*$Revision: 7.8 $
************************************************************************
* Molecule: H2
* Basis: DZ
* Symmetry: x y z
* SCF: conventional
*
* This is a test to be run during first run to verify
* that seward and scf works at all
*
>export MOLCAS_PRINT=VERBOSE
&GATEWAY
coord
2
angstrom
H 0.350000000 0.000000000 0.000000000
H -0.350000000 0.000000000 0.000000000
basis
H.DZ....
&SEWARD
&SCF
Title
H2, DZ Basis set
&RASSCF
Title
H2, DZ Basis set
nActEl
2 0 0
Ras2
1 1 0 0 0 0 0 0
&ALASKA
&SLAPAF
&CASPT2
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: Ethane (C2H6)
* Basis: ANO-S, DZ
* Symmetry: C2h
* Features tested: GUESSORB, SCF, DFT
* Responsible person: B. O. Roos 041227
* Comments:
*-------------------------------------------------------------------------------
&GATEWAY
coord
$MOLCAS/Test/input/C2H6.xyz
basis
ANO-S-VDZ
group
y xz
*-------------------------------------------------------------------------------
&SEWARD
Title
Ethane DFT test job
*-------------------------------------------------------------------------------
>>foreach DFT in (BLYP, B3LYP )
&SCF ; KSDFT = $DFT
>>enddo
*-------------------------------------------------------------------------------
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: Methyl radical (CH3)
* Basis: ANO-S, DZP
* Symmetry: C1
* Features tested: SCF(UHF), DFT
* Responsible person: B. O. Roos 041227
* Comments:
*-------------------------------------------------------------------------------
&SEWARD &END
Title
CH3 radical
Basis
C.cc-pVDZ.....
C -0.0038458905 0.0000068621 2.8015161928
End of Basis
Basis
H.cc-pVDZ.....
H1 2.0738473919 -0.0000163143 2.8035654722
H2 -1.0427160672 -1.7993232371 2.8013207296
H5 -1.0427122325 1.7993326893 2.7997491403
End of Basis
End of input
*-------------------------------------------------------------------------------
&SCF &End
UHF
End of Input
>>COPY $Project.UhfOrb UHF.ScfOrb
*>>LINK -force UHF.ScfOrb INPORB
*-------------------------------------------------------------------------------
&SCF &End
UHF
FILEORB
UHF.ScfOrb
KSDFT
BLYP
End of Input
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: Ge atom
* Basis: ANO-RCC, DZ(5s4p2d)
* Symmetry: D2h
* Features tested: SCF, RASSCF, MS-CASPT2, RASSI-SO
* Responsible person: B. O. Roos 041227
* Comments: Also testing finite nucleus in Seward
*-------------------------------------------------------------------------------
&SEWARD &END
Title
Ge
Symmetry
XYZ
Finite
multi
0
Basis set
Ge.ano-rcc...5s4p2d.
Ge 0.000000 0.000000 0.000000
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 5.0 6.0 2.0 0.0 0.0 0.0
End of input
*-------------------------------------------------------------------------------
&SCF &END
charge
2
THREsholds
1.0d-10 1.0d-6 0.5d-7 0.2d-5
End of input
*-------------------------------------------------------------------------------
>>LINK FORCE JobIph_T JOBIPH
&RASSCF &END
Title
Ge
Symmetry
1
Spin
3
nActEl
4 0 0
Inactive
8 6
Ras2
1 3
Lumorb
Levshft
0.5
ITERation
200 50
CIMX
48
CIROOT
3 3 1
THRS
1.0e-10 1.0e-06 1.0e-06
TIGHt
1.0d-08 1.0d-6
End of input
*-------------------------------------------------------------------------------
>>LINK FORCE JobMix_T JOBMIX
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.25
Multistate
3 1 2 3
CONVergence
1.0D-9
End of input
*-------------------------------------------------------------------------------
>>RM JOBIPH
>>LINK FORCE JobIph_S JOBIPH
&RASSCF &END
Title
Ge
Symmetry
1
Spin
1
nActEl
4 0 0
Inactive
8 6
Ras2
1 3
Levshft
0.5
ITERation
200 50
CIMX
48
CIROOT
6 6 1
THRS
1.0e-10 1.0e-06 1.0e-06
TIGHt
1.0d-08 1.0d-6
End of input
*-------------------------------------------------------------------------------
>>RM JOBMIX
>>LINK FORCE JobMix_S JOBMIX
>>export MOLCAS_THR=1
&CASPT2 &END
Title
Ge
MAXITER
25
IPEA
0.25
Multistate
6 1 2 3 4 5 6
CONVergence
1.0D-9
End of input
*-------------------------------------------------------------------------------
>>export MOLCAS_THR=0
>>LINK FORCE JobMix_T JOB001
>>LINK FORCE JobMix_S JOB002
&RASSI &END
Nrof JobIphs
2 3 6
1 2 3
1 2 3 4 5 6
Spin Orbit
Ejob
End of input
*-------------------------------------------------------------------------------
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: Water (H2O)
* Basis: ano-s(dzp)
* Symmetry: c2v
* Features tested: SCF(SD) and SCF(D)
* Responsible person: B. O. Roos 041227
* Comments: Test includes small disk and core option
*-------------------------------------------------------------------------------
&SEWARD &END
Direct
Title
water, ano-s(dzp) basis set
Symmetry
x y
Basis set
H.ano-s...2s1p.
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.ano-s...3s2p1d.
O 0.0 0.0 .369372944 Angstrom
End of basis
End of input
*-------------------------------------------------------------------------------
&SCF &END
Title
water, ano-s(dzp) basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
*-------------------------------------------------------------------------------
&SEWARD &END
Direct
Title
water, ano-s(dzp) basis set
Symmetry
x y
Basis set
H.ano-s...2s1p.
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.ano-s...3s2p1d.
O 0.0 0.0 .369372944 Angstrom
End of basis
End of input
*-------------------------------------------------------------------------------
&SCF &END
Disk
0 0
Title
water, ano-s(dzp) basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
*-------------------------------------------------------------------------------
>export MOLCASDISK=15
&SEWARD &END
Direct
Title
water, ano-s(dzp) basis set
Symmetry
x y
Basis set
H.ano-s...2s1p.
H1 -0.783975899 0.000000000 -0.184686472 Angstrom
End of basis
Basis set
O.ano-s...3s2p1d.
O 0.0 0.0 .369372944 Angstrom
End of basis
End of input
*-------------------------------------------------------------------------------
&SCF &END
Core
Disk
111 512
Title
water, ano-s(dzp) basis set
ITERATIONS
20, 20
Occupied
3 1 1 0
End of input
*-------------------------------------------------------------------------------
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: H2O
* Basis: ano-s 3s2p1d/2s1p
* Symmetry: C2v
* Features tested: SEW(inline),SCF,RASSCF,CASPT2,CASPT2_GRAD,SLAPAF
* Responsible person: B. O. Roos 041227
* Comments: Geometry optimization with CASPT2_GRAD
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Symmetry
x y
Basis set
H.ANO-L-MB
H1 -0.83485 0.00000 -0.54410 angstrom
End of basis
Basis set
O.ANO-L-MB
O 0.00000 0.00000 0.14286 angstrom
End of basis
End of input
*-------------------------------------------------------------------------------
>>>>>>>>>>> if ( iter = 1 ) <<<<<<<<<<<<<<
&SCF &END
Title
Water
OCCUPIED
3 1 1 0
End of Input
>>>>>>>>> endif <<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>> LINK $Project.ScfOrb INPORB
&RASSCF &END
Title
water
NACTEL
8 0 0
Inactive
1 0 0 0
Ras2
3 2 1 0
Symmetry
1
Spin
1
ITER
100 100
LUMORB
End of Input
*-------------------------------------------------------------------------------
&CASPT2 &End
MaxIterations
20
IPEA
0.0
End of Input
*-------------------------------------------------------------------------------
&Alaska &End
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
10
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: H2
* Basis: ano-l 3s2p
* Symmetry: D2h
* Features tested: SEW,SCF,RASSCF,CASVB
* Responsible person: B. O. Roos 041227
* Comments: Testing different options in CASVB
*-------------------------------------------------------------------------------
&SEWARD &END
symmetry
x y z
basis set
h.ano-l...3s2p.
H 0.000000 0.000000 0.661404096
end of basis
end of input
*-------------------------------------------------------------------------------
&SCF &END
title
h2 molecule
occupied
1 0 0 0 0 0 0 0
end of input
*-------------------------------------------------------------------------------
>>LINK $Project.ScfOrb INPORB
&RASSCF &END
ras2
1 0 0 0 1 0 0 0
*nactel
*2 0 0
charge=0
lumorb
end of input
&RASSCF &END
ras2
1 0 0 0 1 0 0 0
nactel
2 0 0
lumorb
vb
endvb
end of input
*-------------------------------------------------------------------------------
&CASVB &END
end of input
*-------------------------------------------------------------------------------
&RASSCF &END
ras2
1 1 1 0 1 0 0 0
nactel
2 0 0
lumorb
end of input
&RASSCF &END
ras2
1 1 1 0 1 0 0 0
nactel
2 0 0
lumorb
vb
con
1 4
con
2 2
con
3 3
symelm
x
irreps
2 4 6 8
symelm
-x
irreps
1 3 5 7
symelm
y
irreps
3 4 7 8
symelm
-y
coeffs
1 2 5 6
symelm
z
irreps
5 6 7 8
orbrel
1 1 x
orbrel
1 1 y
orbrel
2 2 -x
orbrel
3 3 -y
orbrel
4 1 z
endvb
end of input
*-------------------------------------------------------------------------------
&CASVB &END
con
1 4
con
2 2
con
3 3
symelm
x
irreps
2 4 6 8
symelm
-x
irreps
1 3 5 7
symelm
y
irreps
3 4 7 8
symelm
-y
coeffs
1 2 5 6
symelm
z
irreps
5 6 7 8
orbrel
1 1 x
orbrel
1 1 y
orbrel
2 2 -x
orbrel
3 3 -y
orbrel
4 1 z
end of input
*-------------------------------------------------------------------------------
*$Revision: 7.8 $
*-------------------------------------------------------------------------------
* Molecule: CH2
* Basis: cc-pvtz inline
* Symmetry: C2v
* Features tested: SEW,SCF,RASSCF,CASVB
* Responsible person: B. O. Roos 041227
* Comments:Testing different options in CASVB
*-------------------------------------------------------------------------------
&SEWARD &END
symmetry
x y
basis set
C.cc-pvtz.dunning.10s5p2d.4s3p2d. / inline
6. 2
*S-type functions
10 4
8236.00000000
1235.00000000
280.80000000
79.27000000
25.59000000
8.99700000
3.31900000
0.90590000
0.36430000
0.12850000
0.00053100 -0.00011300 0.00000000 0.00000000
0.00410800 -0.00087800 0.00000000 0.00000000
0.02108700 -0.00454000 0.00000000 0.00000000
0.08185300 -0.01813300 0.00000000 0.00000000
0.23481700 -0.05576000 0.00000000 0.00000000
0.43440100 -0.12689500 0.00000000 0.00000000
0.34612900 -0.17035200 0.00000000 0.00000000
0.03937800 0.14038200 1.00000000 0.00000000
-0.00898300 0.59868400 0.00000000 0.00000000
0.00238500 0.39538900 0.00000000 1.00000000
*P-type functions
5 3
18.71000000
4.13300000
1.20000000
0.38270000
0.12090000
0.01403100 0.00000000 0.00000000
0.08686600 0.00000000 0.00000000
0.29021600 0.00000000 0.00000000
0.50100800 1.00000000 0.00000000
0.34340600 0.00000000 1.00000000
*D-type functions
2 2
1.09700000
0.31800000
1.00000000 0.00000000
0.00000000 1.00000000
C 0.000000 0.000000 -0.190085345
end of basis
basis set
H.cc-pvtz.dunning.5s2p.3s2p. / inline
1. 1
*S-type functions
5 3
33.87000000
5.09500000
1.15900000
0.32580000
0.10270000
0.00606800 0.00000000 0.00000000
0.04530800 0.00000000 0.00000000
0.20282200 0.00000000 0.00000000
0.50390300 1.00000000 0.00000000
0.38342100 0.00000000 1.00000000
*P-type functions
2 2
1.40700000
0.38800000
1.00000000 0.00000000
0.00000000 1.00000000
H 0.00000000 1.645045225 1.132564974
end of basis
end of input