535. Briefly: ACS journal latex template -- achemso

There's no outright template for the preparation of tex files for ACS journals. However, there are two files provided: a bibtex styles file, achemso.bst, and a macro file, achemso.cls. Both are available in the texlive-latex-extra package on debian.

Luckily there's a lot of information online, including a demo file: ftp://ftp.dante.de/tex-archive/biblio/bibtex/contrib/achemso/

Anyway, here's a simple file that can act as a template. Have a look at the demo file at ftp.dante.de for a much more exhaustive example, including how to use schemes and insert references.

You can figure out the journal abbreviations from their URLs. Otherwise, page 4 in this pdf has a list: http://www.tug.org/texlive/Contents/live/texmf-dist/doc/latex/achemso/achemso.pdf

Anyway:

\documentclass[journal=inoraj, layout=twocolumn]{achemso}
\usepackage[latin1]{inputenc}
\usepackage[english]{babel}
\usepackage{amsmath}
\usepackage{amsfonts}
\usepackage{amssymb}
\usepackage{graphicx}
\author{Vera Hill}
\affiliation{Department of Chemistry, This University, This Country}
\email{my@email}
\author{I. Lindqvist}
\affiliation{Department of Chemistry, Another University, That Country}
\title{A quick, non-exhaustive tex template}

\begin{document}
\maketitle

%\begin{tocentry} %graphical TOC
%\includegraphics{example.eps}
%TOC text goes here
%\end{tocentry}

\begin{abstract}
The ACS should provide a simple template. They don't, so I do.
\end{abstract}

\section{Introduction}
\section{Results and Discussion}

%\begin{figure}
% \includegraphics{graphic}
% \caption{A figure}
% \label{fig:example}
%\end{figure}


\subsection{References}
\section{Experimental}
\begin{acknowledgement}
VH thanks the internet. IL thanks the electron.
\end{acknowledgement}

\begin{suppinfo}
See supporting information for additional experimental details.
\end{suppinfo}

\end{document}

---

Example:

534. Adding new options to ECCE -- adding solvation models for G03 (G09)

To minimize the amount of manual editing of my input files I've started to modify the menus in ECCE. One thing that was missing before was the option of selecting a solvation model for Gaussian jobs. I've added that now.

I will eventually submit my changes upstreams, but for now I'll just post a clunky list of changes that I've made:
There are two files to edit:

apps/scripts/codereg/ged03theory.py.

Add the following right after the DFT options section and before the MP options section (ca line number 273 in my case)

#Theory options solvation -CAO

            sovSizer = EcceBoxSizer(self,
                                    label = "Solvation",
                                    cols = 2)
            sovLeftSizer = EcceVBoxSizer()
            sovRightSizer = EcceVBoxSizer()


           #Use solvation
            self.useSCRF = EcceCheckBox(self, #useCosmo
                                         label = " Use SCRF"
                                         name = "ES.Theory.SCF.UseSCRF",
                                         default = False)
            sovLeftSizer.AddWidget(self.useSCRF,
                                   border = EcceGlobals.BorderDefault)
           #SCRF type
            scrfChoice = ["PCM",
                             "CPCM",
                             "IPCM",
                             "SCIPCM",
                             "SMD",
                             "Dipole"]
            self.scrf = EcceComboBox(self,
                                        choices = scrfChoice,
                                        name = "ES.Theory.SCF.SCRF",
                                        label = "SCRF type:",
                                        default = 0)
            sovRightSizer.AddWidget(self.scrf,
                                    border = EcceGlobals.BorderDefault)
           #Solvent type

            solventChoice = ["Water",
                             "Acetonitrile",
                             "Methanol",
                             "Ethanol",
                             "Manual",
                             "Benzene",
                             "Chloroform",
                             "Diethylether",
                             "Dichloromethane",
                             "Dichloroethane",
                             "Carbontetrachloride",
                             "Toluene",
                             "Chlorobenzene",
                             "Nitromethane",
                             "Heptane",
                             "Aniline",
                             "Acetone",
                             "Tetrahydrofuran",
                             "Dimethylsulfoxide",

                             "Argon",
                             "Krypton",
                             "Xenon",
                             "n-Octanol",
                             "1-Butanol"
                             "Cyclohexane",
                             "Isoquinoline",
                             "Quinoline",
                             ]   
            self.solvent = EcceComboBox(self,
                                        choices = solventChoice,
                                        name = "ES.Theory.SCF.Solvent",
                                        label = "Solvent:",
                                        default = 0)
            sovRightSizer.AddWidget(self.solvent,
                                    border = EcceGlobals.BorderDefault)

            self.scrfDielec = EcceFloatInput(self,
                                              default = 78.4,
                                              name = "ES.Theory.SCF.Dielectric",
                                              label = "Dielectric Constant:",
                                              hardRange = "(0..)",
                                              unit = "Debye")
            sovRightSizer.AddWidget(self.scrfDielec,
                                    border = EcceGlobals.BorderDefault)

            sovSizer.AddWidget(sovLeftSizer,
                               flag = wx.ALL)
            sovSizer.AddWidget(sovRightSizer,
                               flag = wx.ALL)
            self.panelSizer.Add(sovSizer)
#End theory options solvation -CAO

Also add the following to the def CheckDependency(self) block, right before the "if (EcceGlobals.Category == "MP" or" line:

#       SCRF solvation -- CAO 
        if EcceGlobals.Category == "DFT" or EcceGlobals.Category == "SCF":   
            self.solvent.Enable(self.useSCRF.GetValue())
            self.scrf.Enable(self.useSCRF.GetValue())
            self.scrfDielec.Enable(self.useSCRF.GetValue() and 
                                    self.solvent.GetValue() == "Manual")
#       end SCRF

Edit apps/scripts/parsers/ai.gauss03 and put the following somewhere in the file.

##############################################################################
#
#  Description:
#      SCRF options field -CAO
#       
############################################################################## 
sub SCRFOptions {
  my($options,$result);

  $result = "";
  $options = "";

#scrf type
if ($AbiDict{"ES.Theory.SCF.UseSCRF"}) {
 if ($AbiDict{"ES.Theory.SCF.SCRF"} eq "" ) {
  $options .= "PCM,";
  }
 else {$options .= ($AbiDict{"ES.Theory.SCF.SCRF"}).","};

  
# solvent/dielectric 
 if ($AbiDict{"ES.Theory.SCF.Solvent"} eq "Manual") {
     if (defined($AbiDict{"ES.Theory.SCF.Dielectric"})) {
       $options .= "Dielectric=".$AbiDict{"ES.Theory.SCF.Dielectric"}."";
      } }
      elsif ($AbiDict{"ES.Theory.SCF.Solvent"} eq "") {
    $options .= "Solvent=water"; }
      else { $options .= "Solvent=".$AbiDict{"ES.Theory.SCF.Solvent"};
   }

  if ($options ne "") {
    $result =  "SCRF=(";
    $result .= $options;
    $result .= ") ";
  }

  return  $result;
}
}

Also add the following right below the "$route .= &SCFOptions;" line:

$route .= &SCRFOptions;

And you're done:

533. Adding a new Exchange/Correlation functional to ECCE. M06 for G03 (G09)

Nothing fancy here. I'd just like to be able to select the M06 functional, which is available in G09, using the ECCE interface.

At some point in the future I might set up separate files for G09, but for now I run G09 using the G03 files in ECCE.

See here and here for how to add basis sets to ECCE.

You'll need to edit 2-3 files. I did this in ECCE v7.0.

Edit apps/scripts/codereg/ged03theory.py

185             xcFuncChoice = ["None",
186                             "M06 (hybrid)",
187                             "SVWN 5 (local)",
188                             "SVWN 1/RPA (local)",
189                             "BLYP (nonlocal)",

Edit apps/scripts/parsers/ai.gauss03

635   if ($xcFun eq "SVWN 1/RPA (local)") {# convert our terminology to Gaussian's
 636     $result = "SVWN";
 637   } elsif ($xcFun eq "SVWN 5 (local)") {
 638     $result = "SVWN5";
 639   } elsif ($xcFun eq "M06 (hybrid)") {
 640     $result = "M06";
 641   } elsif ($xcFun eq "BLYP (nonlocal)") {

Editing apps/scripts/parsers/Gaussian-03.expt isn't necessary to get this to work, but I did it anyway. Not sure if it 'does' anything:

557       if ($method =~ /b.*3lyp/  ||
 558           $method =~ /m06/      ||
 559           $method =~ /bhandh/   ||
 560           $method =~ /vscx/     ||
 561           $method =~ /hcth407/  ||
 562           $method =~ /hcth147/  ||

You should now be able to select M06 in the Theory Details dialogue: