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Re^3: Is it possible to define 2 or more bases for 1 atom type in BASIS.LIB?

Wibren Oosterbaan
wibren.oosterbaan@gmail.com


Dear Alex,

Thanks a lot. I have managed to run the example file on 1 core using:
firefly.exe -f -i Mn-QDPT-sex.inp > C:\FIREFLY\Mn-QDPT-sex.out

but I fail to get it running on multiple cores. For example, if I run:
firefly.exe TEMP1 "TEMP2" -np 2 -f -i Mn-QDPT-sex.inp > C:\FIREFLYPLL\Mn-QDPT-sex.out


I get this error message:

CAN NOT OPEN FIREFLY INPUT FILE. THIS FILE EITHER SHOULD BE NAMED 'INPUT',
OR IT SHOULD BE DEFINED USING THE 'INPUT' ENVIRONMENT VARIABLE.

FOR EXAMPLE, YOU CAN DO SOMETHING LIKE FOLLOWING:

    COPY D:\MYDIR\MYTASK.INP INPUT
    C:\FIREFLY\FIREFLY.EXE >MYTASK.OUT

    OR

    SET INPUT=D:\MYDIR\MYTASK.INP
    C:\FIREFLY\FIREFLY.EXE >MYTASK.OUT

But if I follow that advise, and use

SET INPUT=C:\FIREFLYPLL\Mn-QDPT-sex.inp
firefly.exe TEMP1 "TEMP2" -np 2 -f > C:\FIREFLYPLL\Mn-QDPT-sex.out


I get:
**** ERROR READING VARIABLE SCFAC    CHECK COLUMN 47
 O2     8   4.82611   -1.00280    7.50310     @O_6-31G.bas                      
....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8

Also in other ways I don't seem to get it working. What am I doing wrong?

Best regards,
Wibren


On Sun Apr 22 '12 6:45pm, Alex Granovsky wrote
----------------------------------------------
>Dear Wibren & Luca,

>another solution is to use input file preprocessing feature of Firefly
>as shown in this example (note it must be used together with -i command line option).
>Please let us know if you need more details or comments on this.

>Kind regards,
>Alex Granovsky
>
>
>
>On Mon Apr 16 '12 3:13pm, Luca Maidich wrote
>--------------------------------------------
>>Good morning Wibren,
>>yes, it is possible to define more than one basis set for each atom in a single BASIS.LIB file as long as they do not have the same name, i.e. not the same string to call them as in your attached file.
>>The problem arises when you try to load these two different basis set on the same type of atom, in your case carbon. As far as I know the only workaround is to manually define the basis set in the $DATA deck, like in the attached files (NewLinearDep), I know that it could be annoying with many atoms.
>>In your case the input could be shortened because the 6-31G(d) basis set is stored internally in firefly, have a look at the attached files (NewLinearDep2).
>>I know that this sounds like a "quick and dirty" solution but at least works :)

>>Kind Regards
>>Luca


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