Subject: Frequencies of K+ complexes with ecp. basis set

From: "Adel Abbas Ali Elazhary Sci. College" <[email-masked]>
Date: Mon, 30 Apr 2001 20:34:09 -0300 (GMT)

Dear CCL netters:

I am using the G98W prgroam and doing b3lyp/6-31+G(d) frequency calculations
on complexes with K+. For K+ I am using the Hay and Wadt's ECP. I do first
the geometry optimization and frequency calculations for the parent molecule
at the b3lyp/6-31+g(d) level without any problems. Then I add K+ and its
basis set and ECP and do the geometry optimization without problems.
But when I do the frequency job the program stops after calculating SCF
energy and a window appears with the following massege

========================================================================

"This program has performed an illegal operation and will shut down.

If the problem persists contact the program vendon"

When I push the details buttom I get

"L1101 carried out an invalid page fault in module L1101.exe at 016f:00512ela"

========================================================================

the last part of the output where the program stops follows. Any help
with this sustaining problem is most appreaciated.

Best regards,

Adel El-Azhary

========================================================================

 Density has only Abelian symmetry.
 SCF Done:  E(RB+HF-LYP) =  -643.334714426     A.U. after   12 cycles
             Convg  =    0.5138D-08             -V/T =  2.0375
             S**2   =   0.0000
 KE= 6.201038908125D+02 PE=-3.372254520822D+03 EE= 1.162535360089D+03
 Leave Link  502 at Sun Apr 29 19:29:58 2001, MaxMem=   13107200 cpu:    3497.0
 (Enter C:\G98W\l801.exe)
 Range of M.O.s used for correlation:     1   274
 NBasis=   275 NAE=    52 NBE=    52 NFC=     0 NFV=     0
 NROrb=    274 NOA=    52 NOB=    52 NVA=   222 NVB=   222

 **** Warning!!: The largest alpha MO coefficient is  0.42202818D+02

 Leave Link  801 at Sun Apr 29 19:29:59 2001, MaxMem=   13107200 cpu:       1.0

===========================    end of output  =============================

---

From: "Phillip D. Matz" <[email-masked]>
Date: Mon, 30 Apr 2001 12:43:26 -0700

Hello Adel El-Azhary,

Speaking entirely from experience, and without any technical credibility for
what I'm about to say, these kinds of errors generated by the windows
version of Gaussian 98 seem to be common among computers with aggressively
set memory timings.  In other words they tend to be hardware errors, in my
experience, which are remedied by reducing the memory timings in your
motherboard's BIOS.

Memory that appears to operate fine at 100MHz/CAS2 under standard windows
operations sometimes require being set to 100MHz/CAS3 for example in order
for G98W to run stable.  I attribute this to shady memory chips and noisy
system buses that do not affect performance when system utilization is below
some critical threshold that G98W seems to cross from time to time.
Crucial, Inc. memory (produced by Micron) seems to be the best when it comes
to quality and ability to run at their rated speed/latency for G98W,
although I have had a few sticks that had to be "underclocked" from CAS2 to
CAS3 on one ASUS K7V but then ran G98W fine at CAS2 on another K7V board.

As this is only my opinion take it with a grain of salt, but I would reduce
the memory timings in your BIOS and see if the problem goes away or remains.
If it goes away then it is up to you to decide if that means the numbers
G98W produces are valid at that point, remember that we are not always so
lucky as to have the program die when the computer logic goes awry...

Respectfully,

Phillip Matz
[email-masked]

----- Original Message -----
From: "Adel Abbas Ali Elazhary Sci. College" <[email-masked]>
To: <[email-masked]>
Sent: Monday, April 30, 2001 4:34 PM
Subject: CCL:Frequencies of K+ complexes with ecp. basis set

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