gaussian基本概念和用法(13)

#P Oniom(B3LYP/6-31G*:PM3:Amber) Opt Freq A three-layer oniom calculation of CH3-CH2-CHO 0 1

h 1.303312051 0.000000000 1.949234062 High c 0.375760127 0.000000000 1.351034669 High o -0.718742386 0.000000000 1.904192435 High c 0.583631613 0.000000000 -0.143478503 Medium H h 1.171836119 -0.887154331 -0.398970957 Medium h 1.171836119 0.887154331 -0.398970957 Medium c -0.720914899 0.000000000 -0.916455389 Low H h -1.320117994 0.884637788 -0.676628009 Low h -1.320117994 -0.884637788 -0.676628009 Low h -0.526482757 0.000000000 -1.993329341 Low

-------------------------------------------------------------------------------- Gaussian

The current version is Gaussian-98, Revision A.9 The program is located in

/molcas/DIVPROG/lib/Gaussian/G98new/g98 (signe) /sw/gaussian/G98new/g98 (ask) /usr/local/software/G98/g98 (garm) /home/bio/G98new/g98 (husmodern) An older revision (A.5) is found in /molcas/DIVPROG/lib/Gaussian/g98 (signe) /sw/gaussian/g98 (ask)

Alternative versions of g98 A.5 with a higher maximum TSARE can be found in /molcas/DIVPROG/lib/Gaussian/New/g98 (signe) /sw/gaussian/New/g98 (ask)

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Gaussian-94 can be found in

/molcas/DIVPROG/lib/Gaussian/g94 (signe) /sw/gaussian/g94 (ask)

You can use the following script to run Gaussian (/teo/ulf/Bin/rung98). You should change the rows in bold face #!/bin/ksh

export g98root=/molcas/DIVPROG/lib/Gaussian/G98new export GAUSS_EXEDIR=$g98root/g98/bsd:$g98root/g98 export GAUSS_ARCHDIR=$PWD export GMAIN=$GAUSS_EXEDIR export PATH=$PATH:$GAUSS_EXEDIR export LD_LIBRARY_PATH=$GAUSS_EXEDIR export GAUSS_SCRDIR=/temp1/ulf/Gaussian export G98BASIS=\$g98root/g98/g98 <\

If you put this script in your bin directory with the name rung98, you can then start a job with rung98 input_file and you will find the result in the file input_file.out.

Warnings of this type (with G98 Rev A.5) can safely be ignored:

1621782:/sw/gaussian/g98/l103.exe: rld: Warning: Calling set_fpc_csr with (0x1000800)

1621782:/sw/gaussian/g98/l9999.exe: rld: Warning: The aggregate IEEE exceptions required (OEX_FPU_MIN) (0x10) not as complete as the aggregate IEEE exceptions permitted (OEX_FPU_MAX>>8)(0x0).

1621782:/sw/gaussian/g98/l9999.exe: rld: Warning: Use \-op \to see the floating-point exceptions (OEX) flags for the latest object.

1621782:/sw/gaussian/g98/l9999.exe: rld: Warning: Using aggregate 0x10 as OEX_FPU_MIN to add floating-point exceptions flags with set_fpc_csr().

-------------------------------------------------------------------------------- Compile the utility programs (formchk, newzmat, etc.)

To compile these programs, copy the corresponding row in the end of the file bldg98.log and replace util.so with util.a.

For example (one row):

f77 -nocpp -w -mips4 -64 -align64 -r10000 -G 0 -O3 -LNO:blocking=OFF:prefetch=1 -r8const -trapuv

-OPT:roundoff=3:IEEE_arithmetic=3:IEEE_comparisons=1:liberal_ivdep=TRUE:Olimit=0:reorg_common=OFF -o formchk formchk.o util.a -lblas -lfastm

This is done by the script /molcas/DIVPROG/lib/Gaussian/G98new/g98/ulfmake --------------------------------------------------------------------------------

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