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Re: GU: ECPs and Gamess
I am appeding an input file for gamess withnthe proper format to include
ECP's. It does work on Gamess and Gaussian although I am not using
Stuttgart ECPs.
Initially -I think- the program considers all electrons but later the
core electrons are 'eliminated' or replaced by the ECP.
I hope it helps. If you are using similar format it should work okay.
Jaime Combariza
!
! ********************************************************
! * *
! * I- (H2O)2 using ecp for I *
! * aug-ptzv basis for O and H, no F *
! * no d's on H *
! * *
! ********************************************************
!
!
$CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MAXIT=100 $END
$CONTRL ICHARG=-1 nzvar=0 ECP=READ
! EXETYP=CHECK
$end
$system TIMLIM=99999 MEMORY=5000000 $END
$SCF MAXDII=10 ETHRSH= 5. DIRSCF=.TRUE. $END
$GUESS GUESS=HUCKEL
$END
$STATPT nstep=100 $END
!$ELMOM where=nuclei $END
$DATA
I-(H2O)2 (-) using ecp 3d's and augmented TZV
C1
IODINE 53.0 0.9539578382 -0.0353476096 0.0156877476
s 3 1.
1 0.6803 -2.140282
2 0.5208 2.397220
3 0.1143 0.605638
s 1 1.0
1 0.08 1.0
s 1 1.0
1 0.0368 1.0
p 3 1.0
1 1.1250 -0.140472
2 0.3508 0.581615
3 0.1166 0.573220
p 1 1.0
1 0.08 1.0
p 1 1.0
1 0.0368 1.0
d 3 1.0
1 3.9502 0.281388
2 2.5742 0.264194
3 1.3071 0.454733
d 1 1.0
1 0.5116 1.0
d 1 1.0
1 0.266 1.0
O 8.0 -2.3935975415 1.6028484034 -0.0554230144
S 8
1 15330.00000000 0.00050800
2 2299.00000000 0.00392900
3 522.40000000 0.02024300
4 147.30000000 0.07918100
5 47.55000000 0.23068700
6 16.76000000 0.43311800
7 6.20700000 0.35026000
8 0.68820000 -0.00815400
S 8
1 15330.00000000 -0.00011500
2 2299.00000000 -0.00089500
3 522.40000000 -0.00463600
4 147.30000000 -0.01872400
5 47.55000000 -0.05846300
6 16.76000000 -0.13646300
7 6.20700000 -0.17574000
8 0.68820000 0.60341800
S 1
1 1.75200000 1.00000000
S 1
1 0.23840000 1.00000000
P 3
1 34.46000000 0.01592800
2 7.74900000 0.09974000
3 2.28000000 0.31049200
P 1
1 0.71560000 1.00000000
P 1
1 0.21400000 1.00000000
D 1
1 2.31400000 1.00000000
D 1
1 0.64500000 1.00000000
O 8.0 -2.8686770998 -1.4684727530 0.0029807503
S 8
1 15330.00000000 0.00050800
2 2299.00000000 0.00392900
3 522.40000000 0.02024300
4 147.30000000 0.07918100
5 47.55000000 0.23068700
6 16.76000000 0.43311800
7 6.20700000 0.35026000
8 0.68820000 -0.00815400
S 8
1 15330.00000000 -0.00011500
2 2299.00000000 -0.00089500
3 522.40000000 -0.00463600
4 147.30000000 -0.01872400
5 47.55000000 -0.05846300
6 16.76000000 -0.13646300
7 6.20700000 -0.17574000
8 0.68820000 0.60341800
S 1
1 1.75200000 1.00000000
S 1
1 0.23840000 1.00000000
P 3
1 34.46000000 0.01592800
2 7.74900000 0.09974000
3 2.28000000 0.31049200
P 1
1 0.71560000 1.00000000
P 1
1 0.21400000 1.00000000
D 1
1 2.31400000 1.00000000
D 1
1 0.64500000 1.00000000
H 1.0 -1.5445840163 1.3438825876 -0.3927359694
S 3
1 33.87000000 0.00606800
2 5.09500000 0.04530800
3 1.15900000 0.20282200
S 1
1 0.32580000 1.00000000
S 1
1 0.10270000 1.00000000
P 1
1 1.40700000 1.00000000
P 1
1 0.38800000 1.00000000
H 1.0 -2.2541165448 1.6172358044 0.8760928408
S 3
1 33.87000000 0.00606800
2 5.09500000 0.04530800
3 1.15900000 0.20282200
S 1
1 0.32580000 1.00000000
S 1
1 0.10270000 1.00000000
P 1
1 1.40700000 1.00000000
P 1
1 0.38800000 1.00000000
H 1.0 -1.9304318173 -1.5734947654 0.0476470347
S 3
1 33.87000000 0.00606800
2 5.09500000 0.04530800
3 1.15900000 0.20282200
S 1
1 0.32580000 1.00000000
S 1
1 0.10270000 1.00000000
P 1
1 1.40700000 1.00000000
P 1
1 0.38800000 1.00000000
H 1.0 -2.9783488185 -0.5384786674 -0.1194473895
S 3
1 33.87000000 0.00606800
2 5.09500000 0.04530800
3 1.15900000 0.20282200
S 1
1 0.32580000 1.00000000
S 1
1 0.10270000 1.00000000
P 1
1 1.40700000 1.00000000
P 1
1 0.38800000 1.00000000
$END
$ECP
I-ECP GEN 36 3
4 F AND UP
-23.430616 1 63.8211
-73.321856 2 20.8879
-15.30154 2 5.4120
-2.606787 2 2.0066
6 S-F
6.451682 0 12.4701
32.242393 1 1.1387
85.981315 2 3.7542
-200.15641 2 2.5843
252.49823 2 1.8566
-144.298021 2 1.5301
6 P-F
6.457335 0 1.1725
12.120604 1 2.5479
-105.276532 2 1.7958
169.258592 2 1.3899
-101.576028 2 1.0658
32.437242 2 0.9111
6 D-F
6.869093 0 19.1401
18.015099 1 22.2080
77.449968 2 5.5282
-37.310428 2 4.5872
-3.98794 2 0.8996
3.417302 2 0.8653
O-ECP NONE
O-ECP
H-ECP NONE
H-ECP
H-ECP
H-ECP
$END