On 22= July 2016 at 00:01, V=C3=ADctor Lua=C3=B1a Cabal victor[-]fluor.quimica.uniovi.es &l= t;owner-chemis= try|,|ccl.net> wrote:

Sent to CCL by: =3D?iso-8859-1?Q?V=3DEDctor_Lua=3DF1a?=3D Cabal [victor*|*<= a href=3D"http://fluor.quimica.uniovi.es" rel=3D"noreferrer" target=3D"_bla= nk">fluor.quimica.uniovi.es]
On Thu, Jul 21, 2016 at 09:49:19PM +0200, Indrajit Deb bik= y2004indra(a)gmail.com wrote:
> Finally I solved the problem. And fortunately the problem was with
> the input file. I am trying to explain.=C2=A0 May be it will help othe= rs.

Indrajit,

An excellent iniciative that was common years ago but it is disappearing in our days. I hope other follow this path.

> 4. Solve: I removed all the blank lines from the end of the external b= asis
> set file, but kept one blank line at end of Gaussian09 input file (as = a
> general rule). Its running.
> 5. Another point to be noted----do not keep any blank lines at the
> beginning of the external basis set file.

There are many differences in the mode programs get their input data=
> from the external file. Gaussian keeps a very old format since the ver= y
beginnings, and it is very important to examine carefully the rules in
the manual, which can be a bit obscure at some times.

There are many different traditions in this respect. One that comes from the tradition of compilers is using keywords to document the meaning
of each input line. This is a format that is gaining impetus: see the
format for nwchem:

=C2=A0title "Nitrogen cc-pvdz SCF geometry optimization"
=C2=A0geometry
=C2=A0 =C2=A0n 0 0 0
=C2=A0 =C2=A0n 0 0 1.08
=C2=A0end
=C2=A0basis
=C2=A0 =C2=A0n library cc-pvdz
=C2=A0end
=C2=A0task scf optimize

Something even a non expert with some knowledge of the field can read as a text. This format must be parsed and executed by the software. Creating this type of soft requires some knowledge on lexical analysis and
parsing, but today is relatively simple to use a scripting language
(oldies: bash, perl, awk, ...; modern: python, php, lua, ...) for driving the interpreting part and let fortran, c or any compiled language to
do the numerical part.

Orca, also a relatively recent code, follow gaussian tradition, but
includes significant goodies in the format:

# Comment lines can be added if the line begins with a #.
! BP86 def2-SVP Opt
# BP86 is here the method (DFT functional), def2-SVP the basis set and Opt = is the jobtype (geometry optimization).
# Order of the keywords is not important.
*xyz 0 1
H 0.0 0.0 0.0
H 0.0 0.0 1.0
*

Lesson to take home: Be very careful with the input of gaussian. You can use a modeller to create the input or a first version for it (gaussvies, avogadro, ...). And finally: there are many more q-chem codes apart
> from gaussian. It is a good practice to get used to several of them > from the beginning. In fact, we theoretitians should check that a
particular result can be reproduced on more than a code to avoid
disturbing mistakes.

Thanks for your summary of your experiences,
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 V=C3=ADctor
--
=C2=A0 =C2=A0 =C2=A0.=C2=A0 .=C2=A0 =C2=A0 "Patriotism is the last ref= uge of a scoundrel."
=C2=A0 =C2=A0 / `' \=C2=A0 =C2=A0-- Samuel Johnson (UK, 1755)
=C2=A0 =C2=A0/(o)(o)\
=C2=A0 /`. \/ .'\=C2=A0 "Lo mediocre es peor que lo bueno, pero ta= mbi=C3=A9n es peor
=C2=A0/=C2=A0 =C2=A0'`'`=C2=A0 =C2=A0\ que lo malo, porque la medio= cridad no es un grado, es una
=C2=A0|=C2=A0 \'`'`/=C2=A0 | actitud" -- Jorge Wasenberg, 2015=
=C2=A0|=C2=A0 |'`'`|=C2=A0 | (Mediocre is worse than good, but it i= s also worse than
=C2=A0 \/`'`'`'\/=C2=A0 bad, because mediocrity is not a grade,= it is an attitude)
=3D=3D=3D(((=3D=3D)))=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D+=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
! Dr.V=C3=ADctor Lua=C3=B1a, in silico chemist & prof. !
! Departamento de Qu=C3=ADmica F=C3=ADsica y Anal=C3=ADtica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:=C2=A0 <victor*fluor.quimica.uniovi.es>=C2=A0 ! ! phone: +34-985-10= 3491=C2=A0 fax: +34-985-103125 !
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