Subject: CCL:G:Stuttgart Pseudopotentials, summary

From: Patrick Bultinck <[email-masked]>
Date: Tue, 3 Oct 1995 14:30:27 +0200 (DFT)

A while ago I asked about the use of Stuttgart-Pseudopotentials with 
programs such as GAMESS, or GAUSSIAN. The reason for this question was 
simply the fact that I was told my calculations had to be incorrect 
because the Stuttgart PP's would NOT be compatible with GAMESS, nor 
GAUSSIAN. However, I tested the use of these PP's by reproducing some 
published results, and it turned out quite okay. The man got me scared 
enough, because I had submitted some material for publication, and I 
started fearing to have blundered. However, it turns out that I was 
correct ! You CAN use them with gamess, gaussian, etc. if AND ONLY IF you 
take care of the following (which I did for the submitted material).

Most programs like Gaussian or GAMESS take Hay-Wadt and SBK type 
pseudopotentials without problem. It was my idea that they'd also take 
Stuttgart PP's then, since the functional expansions are exactly the 
same, and you only have to take care in the absence/presence of a term 
U_Lmax.

The fact is that there is a LOCAL potential in the HW case, but none in 
the SP case (HW=Hay-Wadt, SP=Stoll-Preuss (Stuttgart)).

Taking into account the fact that :

1/ the Coulombic term is the same for both types
2/ the functional expansions are the same for both types
3/ HW give values for U_l-U_Lmax terms, and SP give them for simple U_l's

So the principal thing to do is to make sure that the U_l's from SP are 
treated as U_l's, and not some U_Lmax where U_Lmax has an expansion 
coeff. other than zero...

Some people used the SP's by simply typing them in as U_l1, U_l2 etc., 
but this brings about the problem that U_l2 is not used as U_l2, but as 
U_l2-U_l1. Needless to say that this brings quite large trouble...

So to be sure you have to ADD a U_Lmax with a zero coefficient so that 
U_l2 is regarded as U_l2-0 = U_l2...

So if we have a look at e.g. Kaupp et al., J. Chem. Phys., 94(2), 1994, 
page 1360, table V, you should NOT type them in like that, instead e.g. 
for Ba-eda complexes you make an input file like :

GAMESS

 $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE MPLEVL=0 EXETYP=RUN
 MAXIT=60 ICHARG=2 MULT=1 ECP=READ COORD=UNIQUE UNITS=ANGS
 PLTORB=.TRUE. $END
 $SYSTEM TIMLIM=6000 $END
 $DATA
ML1 (M=Ba, L=EDA)
C1
 C1          6.0   2.6334798056    .7948995815   -.2986987461
   N31    6
   L      1
     1          .0438000000  1.00000000  1.00000000
   D      1
     1          .8000000000  1.00000000

 N2          7.0   1.4449298124   1.5568068287    .1673421777
   N31    6
   L      1
     1          .0639000000  1.00000000  1.00000000
   D      1
     1          .8000000000  1.00000000

 BA3        56.0   -.9055002857   -.0357795561   -.0061803598
S 4
1  7.534953 -0.109880
2  4.349914  0.521701
3  2.101075 -0.965838
4  0.431167  0.899494
S 1
1  0.207402  1.0
S 1
1  0.045686  1.0
S 1
1  0.019287  1.0
P 4
1  2.915898 -0.494299
2  2.209730  0.954769
3  1.385694 -0.287822
4  0.442754 -0.665119
P 1
1  0.193704  1.0
P 1
1  0.047209  1.0
P 1
1  0.020055  1.0
D 3
1  1.282886 -0.096560
2  0.649498  0.143954
3  0.276523  0.304285
D 2
1  0.105884  0.478247
2  0.036134  0.368057

 N4          7.0   1.5653776307  -1.4378371894   -.1469127736
   N31    6
   L      1
     1          .0639000000  1.00000000  1.00000000
   D      1
     1          .8000000000  1.00000000

 C5          6.0   2.6835773070   -.5848300856    .3351195397
   N31    6
   L      1
     1          .0438000000  1.00000000  1.00000000
   D      1
     1          .8000000000  1.00000000

 H6          1.0   3.5467384473   1.3297986593   -.0646853243
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 H7          1.0   2.5842143635    .7120250697  -1.3800104778
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 H8          1.0   1.6185529594   1.8582868540   1.1150402787
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 H9          1.0   1.4045807754   2.4232655108   -.3481764213
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 H10         1.0   1.7752611462  -1.7240346035  -1.0920081312
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 H11         1.0   1.5864554796  -2.3051259485    .3683577366
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 H12         1.0   3.6393250405  -1.0459146679    .1140564957
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 H13         1.0   2.6129781514   -.5066912651   1.4156027116
   N31    6
   S      1
     1          .0360000000  1.00000000
   P      1
     1         1.1000000000  1.00000000

 $END
 $ZMAT
!        H6  H7  H12 H13       !
!         \ /     \ /          !
!    H8    C1-----C5   H11     !
!      \  /         \ /        !
!       N2          N4         !
!      /  \         / \        !
!    H9       ION      H10     !
!                  
IZMAT(1)=1,1,2,
1,2,3,
1,3,4,
1,4,5,
1,5,1,
1,6,1,
1,7,1,
1,8,2,
1,9,2,
1,10,4,
1,11,4,
1,12,5,
1,13,5,
2,5,1,2, 2,1,2,3, 2,2,3,4, 2,3,4,5, 2,4,5,1,
3,5,1,2,3, 3,1,2,3,4, 3,2,3,4,5, 3,3,4,5,1, 3,4,5,1,2,
2,6,1,7, 2,6,1,2, 2,7,1,2, 2,6,1,5, 2,7,1,5,
2,8,2,9, 2,8,2,1, 2,9,2,1, 2,8,2,3, 2,9,2,3,
2,10,4,11, 2,10,4,3, 2,11,4,3, 2,10,4,5, 2,11,4,5,
2,12,5,13, 2,12,5,4, 2,13,5,4, 2,12,5,1, 2,13,5,1

IJS(1)=
1,1,
2,2,
3,3,
4,4,
5,5,
6,6,
7,7,
8,8,
9,9,
10,10,
11,11,
12,12,
13,13,
14,14, 15,14, 16,14, 17,14, 18,14,
14,15, 15,15, 16,15, 17,15, 18,15,
19,16, 20,16, 21,16, 22,16, 23,16,
19,17, 20,17, 21,17, 22,17, 23,17,
24,18, 25,18, 26,18, 27,18, 28,18,
24,19, 25,19, 26,19, 27,19, 28,19,
24,20, 25,20, 26,20, 27,20, 28,20,
24,21, 25,21, 26,21, 27,21, 28,21,
29,22, 30,22, 31,22, 32,22, 33,22,
29,23, 30,23, 31,23, 32,23, 33,23,
29,24, 30,24, 31,24, 32,24, 33,24,
29,25, 30,25, 31,25, 32,25, 33,25,
34,26, 35,26, 36,26, 37,26, 38,26,
34,27, 35,27, 36,27, 37,27, 38,27,
34,28, 35,28, 36,28, 37,28, 38,28,
34,29, 35,29, 36,29, 37,29, 38,29,
39,30, 40,30, 41,30, 42,30, 43,30,
39,31, 40,31, 41,31, 42,31, 43,31,
39,32, 40,32, 41,32, 42,32, 43,32,
39,33, 40,33, 41,33, 42,33, 43,33

SIJ(1)=
1,1,1,1,1,1,1,1,1,1,1,1,1,
1.0, -0.8090, 0.3090, 0.3090, -0.8090,
0.0, -1.1180, 1.8090, -1.8090, 1.1180,
0.3090, -0.8090, 1.0, -0.8090, 0.3090,
-1.8090, 1.1180, 0.0, -1.1180, 1.8090,
4.0, 1.0, 1.0, 1.0, 1.0,
0.0, 1.0, -1.0, 1.0, -1.0,
0.0, 1.0, 1.0, -1.0, -1.0,
0.0, 1.0, -1.0, -1.0, 1.0,
4.0, 1.0, 1.0, 1.0, 1.0,
0.0, 1.0, -1.0, 1.0, -1.0,
0.0, 1.0, 1.0, -1.0, -1.0,
0.0, 1.0, -1.0, -1.0, 1.0,
4.0, 1.0, 1.0, 1.0, 1.0,
0.0, 1.0, -1.0, 1.0, -1.0,
0.0, 1.0, 1.0, -1.0, -1.0,
0.0, 1.0, -1.0, -1.0, 1.0,
4.0, 1.0, 1.0, 1.0, 1.0,
0.0, 1.0, -1.0, 1.0, -1.0,
0.0, 1.0, 1.0, -1.0, -1.0,
0.0, 1.0, -1.0, -1.0, 1.0
 $END
 $CONTRL NZVAR=43 $END
 $SCF DIRSCF=.TRUE. $END
 $ECP
C1 NONE
N2 NONE
Ba-Stoll GEN  46  4 
1
   0.000000  2.0  1.000000
2
 427.845816  2.0  9.526986 
 204.417530  2.0  4.487510 
2
 293.605864  2.0  8.315930 
 294.193316  2.0  4.292217 
2
 112.550402  2.0  5.916108 
 181.782621  2.0  2.874842 
1
 -33.473174  2.0  3.589465 
N4 NONE
C5 NONE
H6 NONE
H7 NONE
H8 NONE
H9 NONE
H10 NONE
H11 NONE
H12 NONE
H13 NONE
 $GUESS GUESS=HUCKEL $END
 $END
 $STATPT DXMAX=1.5 NSTEP=40 OPTTOL=0.0001 $END 

**********
*GAUSSIAN*
**********

%MEM=1000000
# TEST SP POP=NPA MAXDISK=40000000/GEN 6D PSEUDO=CARDS GFPRINT UNITS=Ang

ML1 (M=Ba, L=EDA)
                 
2 1
 C1            2.6216857355    .7973931210   -.2922796495
 N2            1.4238076271   1.5538839828    .1631000267
 BA3           -.8981949406   -.0354891759   -.0061334046
 N4            1.5440441018  -1.4366057110   -.1429074401
 C5            2.6721399081   -.5882422073    .3285123723
 H6            3.5292002566   1.3332287519   -.0415861826
 H7            2.5836568533    .7253298596  -1.3743639422
 H8            1.5895760616   1.8595042521   1.1094609931
 H9            1.3843877919   2.4164258136   -.3561710333
 H10           1.7463579453  -1.7275873045  -1.0867720648
 H11           1.5657001569  -2.2999001921    .3761579618
 H12           3.6224556106  -1.0506909736    .0906232509
 H13           2.6136562009   -.5199967763   1.4099325420

C   0
  S     6  1.00
     3047.524880         .1834737130E-02
     457.3695180         .1403732280E-01
     103.9486850         .6884262220E-01
     29.21015530         .2321844430
     9.286662960         .4679413480
     3.163926960         .3623119850
  SP    3  1.00
     7.868272350        -.1193324200         .6899906660E-01
     1.881288540        -.1608541520         .3164239610
     .5442492580         1.143456440         .7443082910
  SP    1  1.00
     .1687144782         1.000000000         1.000000000
  SP    1  1.00
     .4380000000E-01     1.000000000         1.000000000
  D     1  1.00
     .8000000000         1.000000000
****
N   0
  S     6  1.00
     4173.511460         .1834772160E-02
     627.4579110         .1399462700E-01
     142.9020930         .6858655180E-01
     40.23432930         .2322408730
     12.82021290         .4690699480
     4.390437010         .3604551990
  SP    3  1.00
     11.62636186        -.1149611820         .6757974390E-01
     2.716279807        -.1691174790         .3239072960
     .7722183966         1.145851950         .7408951400
  SP    1  1.00
     .2120314975         1.000000000         1.000000000
  SP    1  1.00
     .6390000000E-01     1.000000000         1.000000000
  D     1  1.00
     .8000000000         1.000000000
****
BA  0
  S     4  1.00
     7.534953000        -.1098800000
     4.349914000         .5217010000
     2.101075000        -.9658380000
     .4311670000         .8994940000
  S     1  1.00
     .2074020000         1.000000000
  S     1  1.00
     .4568600000E-01     1.000000000
  S     1  1.00
     .1928700000E-01     1.000000000
  P     4  1.00
     2.915898000        -.4942990000
     2.209730000         .9547690000
     1.385694000        -.2878220000
     .4427540000        -.6651190000
  P     1  1.00
     .1937040000         1.000000000
  P     1  1.00
     .4720900000E-01     1.000000000
  P     1  1.00
     .2005500000E-01     1.000000000
  D     3  1.00
     1.282886000        -.9656000000E-01
     .6494980000         .1439540000
     .2765230000         .3042850000
  D     2  1.00
     .1058840000         .4782470000
     .3613400000E-01     .3680570000
****
H   0
  S     3  1.00
     18.73113696         .3349460434E-01
     2.825394365         .2347269535
     .6401216923         .8137573262
  S     1  1.00
     .1612777588         1.000000000
  S     1  1.00
     .3600000000E-01     1.000000000
  P     1  1.00
     1.100000000         1.000000000
****
    
BA 0
Stoll-Preuss    4   46
L=4  COMPONENT
 1
    2      1.00000000       .00000000
L=0  COMPONENT
 2
    2      9.52698600    427.84581600
    2      4.48751000    204.41753000
L=1  COMPONENT
 2
    2      8.31593000    293.60586400
    2      4.29221700    294.19331600
L=2  COMPONENT
 2
    2      5.91610800    112.55040200
    2      2.87484200    181.78262100
L=3  COMPONENT
 1
    2      3.58946500    -33.47317400