Subject: different performance of G98 in PC and SGI

From: "Wen Qiu" <[email-masked]>
Date: Wed, 24 May 2000 21:06:17 GMT

Hi folks:

Recently I run a little expensive job in PC using
G98W (Revision A.3) successfully.  However, the same
job aborted due to disconvergence in SGI R12000
machine G98 "Revision A.7" and the final output is

Cycle 100  Pass 1  IDiag 1:
Restarting incremental Fock formation.
E=-0.630995259581775D+04 Delta-E=        7.732748886405
DIIS: error= 1.66D+00 at cycle   1.
RMSDP=3.82D-01 MaxDP=2.46D+01

 >>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB+HF-LYP) =  -4608.89908223     A.U. after  101 cycles
             Convg  =    0.3824D+00             -V/T =  1.9877
             S**2   =   0.0000
KE= 4.666224645423D+03 PE=-1.537682976781D+04 EE= 4.400652526566D+03
Convergence failure -- run terminated.
Error termination via Lnk1e in /usr/local/g98.a.7/g98/l502.exe.
Job cpu time:  0 days  3 hours  4 minutes  5.3 seconds.
File lengths (MBytes):  RWF=   19 Int=    0 D2E=    0 Chk=    1 Scr=    1

A close look leads to a clue: the number of primitive
gaussian functions are different!  See:

In G98W:
   176 basis functions      476 primitive gaussians
    76 alpha electrons       76 beta electrons

While in SGI:

   176 basis functions      494 primitive gaussians
    76 alpha electrons       76 beta electrons

Does anybody know why? I am attching the input file in
this mail in case you have interested to have a look.

Thanks.

Wen ([email-masked])

%Chk=Fe-Fetest2
#p b3lyp/gen opt fmm scf(conver=6,maxcycle=100)

Untitled-2

    0    1
S 0   -2.883423    2.429337   -0.235535
S 0    0.075821    3.123230    1.824768
S 0    2.605881   -1.189072   -0.411575
S 0   -0.370636   -1.860687   -2.446838
Fe 0    0.579041   -0.593765   -0.949295
Fe 0   -0.855713    1.852554    0.318558
S 0    0.443680    1.564056   -1.460526
S 0   -0.710983   -0.303284    0.836487
H 0   -3.158340    1.920822   -1.448288
H 0    1.036591    2.419907    2.447067
H 0    3.158325   -0.217163    0.333694
H 0   -0.392181   -3.123215   -1.988815

fe 0
tzv
****
h s 0
6-31g*
****

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