Energy calculation with SAOP

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Energy calculation with SAOP

From: Maximiliano Segala <msegala_at_email.domain.hidden>
Date: Wed, 15 Sep 2004 14:13:31 -0300 (EST)

        Dear ADF users.
        The energy calculation with SAOP method to the molecules such as
Me2HSi-S-SiHMe2 gives the error presented below.

host# forrtl: severe (71): Message not found
Image PC Routine Line Source
adf.exe 401719AB Unknown Unknown Unknown
adf.exe 0851107C Unknown Unknown Unknown
adf.exe 08513734 Unknown Unknown Unknown
adf.exe 40139E90 Unknown Unknown Unknown
adf.exe 40172E60 Unknown Unknown Unknown
adf.exe 401B9568 Unknown Unknown Unknown
adf.exe 0852D15F Unknown Unknown Unknown
adf.exe 08510FA3 Unknown Unknown Unknown
adf.exe 08513734 Unknown Unknown Unknown
adf.exe 40139E90 Unknown Unknown Unknown
adf.exe 40172E60 Unknown Unknown Unknown
adf.exe 401B9568 Unknown Unknown Unknown
adf.exe 0852D15F Unknown Unknown Unknown
adf.exe 08510FA3 Unknown Unknown Unknown
adf.exe 08513734 Unknown Unknown Unknown
adf.exe 40139E90 Unknown Unknown Unknown
adf.exe 40172E60 Unknown Unknown Unknown
adf.exe 401B9568 Unknown Unknown Unknown
adf.exe 0852D15F Unknown Unknown Unknown
adf.exe 08510FA3 Unknown Unknown Unknown

[1] Done ./ener_Me2SiH_2S.inp >
ener_Me2SiH_2S.out

        The output end as:

host# tail ener_Me2SiH_2S.out
    Points in the Outer Region 110890
    ----------------------------------------------------
    Total 852079

    Sum of Weights 130289.659406

 Total nr. of points: 852079
 Nr. of blocks: 6657
 Block length: 128
 Nr. of dummy points: 17
host#

        The same error is obteined to the Me2HSi-O-SiHMe2, MeH2Si-O-SiH2Me,
and MeH2Si-S-SiH2Me; however, H3Si-O-SiH3 and H3Si-S-SiH3 work fine.

        How can I to decide it?
        Thanks in advanced.

        Max.

--
Maximiliano Segala
msegala_at_iqm.unicamp.br
Reduza - Reutilize - Recicle
Received on 2004-09-15 19:13:45

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