Compiling Gaussian03 with ifort (Intel Fortran Compiler)

The version used for this exercise is Gaussian 03 D2 release and the ICC and IFC 10.1 compilers. The code was compiled for x86-64 but has been also been tested in x86-32(i386) architectures, although not extensively.

Steps to enable compilation follow.

- Enter the "g03" directory.
- Copy this code and name it compile.sh:

#!/bin/bash
PATH=$PATH:`pwd`:`pwd`/bsd g03root=`pwd`/.. bsd/bldg03 all &> make.log

Then, use "chmod +x compile.sh".
You can have a look at what happens in make.log, as both stdout and stderr are redirected there.

Now we'll edit some files:
- bsd/bldg03:

#if (-e flc) then
# source $g03root/g03/bsd/g03.login
# $oncom $makename -f $locmake $makeflag linda
#endif

You must also patch the following files:
bsd/i386.make
bsd/mdutil.c
bsd/updatelink1
The diffs are available at http://gist.github.com/255188 and you can patch the files by doing:
patch -p1 bsd/i386.make < i386_make.diff
patch -p1 bsd/mdutil.c < mdutil_c.diff
patch -p1 bsd/updatelink1 < updatelink1.diff

Then just type:
./compile.sh

If, at any time, you wish just to link the already compiled files that may have failed linkage, replace bsd/bldg03 all with bsd/bldg03 linkrest.

Changes made to the Makefile will put the default compilation, hence the omission when calling bldg03.

in reference to: The Linux Domain: Compiling Gaussian03 with ifort (Intel Fortran Compiler) (view on Google Sidewiki)

Como recuperar o menu de boot do Ubuntu depois da instalação do Windows 7 em PCs com boot duplo

Para quem usa Linux e Windows, a instalação do novo sistema da Microsoft implica no sumiço do menu de boot. Para fazê-lo retornar, inicie o micro com o CD do Ubuntu no drive. Depois, escolha o item Testar o Ubuntu Sem Qualquer Mudança no Computador. Abra o terminal em Aplicativos > Acessórios > Terminal e tecle o su. Depois, digite o comando grub e, em seguida, find /boot/grub/stage1. Será mostrada a partição com o grub, com um texto como hd01. Rode, então, os comandos root (hd01) e setup (hd01).

>> Troque dicas e esclareça dúvidas sobre Ubuntu e Windows 7 no Fórum INFO.

in reference to: http://info.abril.com.br/dicas/linux/ubuntu/windows-7-em-paz-com-o-linux.shtml (view on Google Sidewiki)

Instalando o WINXP SP1 num micro novo !!!

The Role of the F5 Key and Shutdown Problems

When I first put this page together I meant to include this information. Unfortunately it totally slipped my mind. One of the hazards of being an Elder(ly) Geek, but better late than never. Thanks to reader Glen M. for jogging my memory.

When XP is first installed it tries to determine what type of BIOS is available on the computer. Newer systems have what is known as Advanced Configuration and Power Interface (ACPI) capability. Unfortunately, XP doesn't always recognize a computer BIOS is ACPI capable and doesn't install the support for ACPI. Even more unfortunate is the fact that if ACPI support isn't determined at the initial install it's virtually impossible to correct this at a later time short of reinstalling XP over the top of the previous XP installation. To do so requires changing the Hardware Abstraction Layer (HAL). The chances of successfully changing a HAL after XP has been installed is pretty close to zilch.

Once you drop the CD in the tray and fire up the computer to install XP, the first thing you'll see at the bottom of the screen is the option to press F6 if you need to install a SCSI or RAID controller. Don't press F6. Press F5 instead. This will take you to a separate menu of Hardware Abstraction Layer's where you can choose an appropriate HAL that supports ACPI. The choices will be:

ACPI Multiprocessor PC

ACPI Uniprocessor PC

Advanced Configuration and Power Interface (ACPI) PC

Compaq SystemPro Multiprocessor or 100% Compatible PC

MPS Uniprocessor PC

MPS Multiprocessor PC

Standard PC

Standard PC with C-Step i486

Other

In the majority of installations the 'Advanced Configuration and Power Interface (ACPI) PC' HAL is the one you will want to use. A few cautions are also in order:

Obtain and install the latest BIOS for your motherboard before you begin the XP installation.

Equally as important as using the proper HAL on ACPI capable systems, is NOT using it on systems that are not ACPI compatible. The install may complete but the system will almost surely fail to start when it reboots.

There are situations where it is definitely not desirable to use an ACPI HAL even if it is supported by the BIOS. This predominately applies to servers, but to ensure that an ACPI HAL will not be used or automatically detected and used, press F7 instead of F5 as discussed previously.

Considering the number of problems that users have with systems not shutting down completely I wonder why this feature is not prominently mentioned and documented. It could save many headaches, but now you know. A good piece of knowledge to have tucked away for your next XP install.

As a final note, to determine if your computer was detected as being ACPI enabled:

Right click My Computer then click Properties > Hardware > Device Manager.
Expand the entry called Computer.

If the entry is 'Advanced Configuration and Power Interface (ACPI) PC' you're all set. If it says 'Standard PC' the computer BIOS was not detected as being ACPI capable.

in reference to: http://www.theeldergeek.com/clean_installation_of_windows_xp.htm (view on Google Sidewiki)

Duas conexões no ubuntu (wlan e eth0)

route add default gw XXX.XXX.XXX.XXX dev eth0;
route del default

referente a: http://superuser.com/questions/119298/primary-secondary-ethernet-interfaces-via-networkmanager-in-ubuntu-9-10 (ver no Google Sidewiki)

Thibault Saunier: Gsoc: add google documents support to nautilus

During those 12 weeks of my Google summer of code, I have hacked mainly on 2 gnome project which are gvfs and libgdata.

Concerning libgdata, I added the google documents service and it's now in the master branch, it's functional even if there are still a few bugs.

As far as gvfs is concerned, I have an alpha version of the gdocs backend which isn't really usable for final users yet, but don't worry I am going to make it working well in the coming weeks! All the functions are implemented, I need to stabilize it and optimize it in order to hopefully get it merged in gvfs.

I have also worked a little bit on nautilus to support the new backend (almost nothing).

some screenshots:

If you anyway want to give it a try (I think you should wait a few weeks more), you will need:

• Libgdata master branch.
• My Gvfs branch.
• The latest nautilus and optionality my patch for a better integration of the new GVFS backend.

Links Cloud Computer

http://www.gladinet.com/
http://gs.fhtino.it/gdocbackup
http://www.robertnyman.com/gmdesk/

in reference to: http://www.gladinet.com/ (view on Google Sidewiki)

Try the new Google homepage

The new look has been offered to a select number of users, but you can try it out for yourself with this simple URL hack. Head over to google.com (not .co.uk), sign out of your account, and paste this into the address bar:

javascript:void(document.cookie="PREF=ID=20b6e4c2f44943bb:U=4bf292d46faad806:TM=1249677602
:LM=1257919388:S=odm0Ys-53ZueXfZG;path=/; domain=.google.com");

Hit return, and if necessary refresh the page. You should then see the new homepage. (You may have to click 'Google Home' or 'Go to Google.com' if you get a search error.) You can also sign back in while still using the new search page.

in reference to: http://crave.cnet.co.uk/software/0,39029471,49304406,00.htm (view on Google Sidewiki)

Ajuste do gap em grafeno bi-camada do...

Tunable band gap in AB-stacked bilayer graphene.

Graphene is a two-dimensional carbon material that takes the form of a planar lattice of sp2 bonded atoms. Since the monolayer graphene was isolated in 2004, ultrathin carbon systems have attracted tremendous attention[1]. The properties of electrons in graphene are fundamentally different from those deriving from the Schrodinger equation. In particular the quantum Hall effect is quantized with integer plus half values[2,3] and can even be observed at room temperature[4]. Monolayer graphene has a vanishing Fermi point at the Brillouin-zone corner and low-energy quasiparticles with a linear spectrum , which obey a massless Dirac equation.

The electronic bandgap is an intrinsic property of semiconductors and insulators that determines their transport and optical properties. A tunable bandgap (as such, it has a central role in modern device physics and technology and governs the operation of semiconductor devices) would be highly desirable because it would allow great flexibility in design and optimization of devices such as p–n junctions, transistors, photodiodes and lasers. In particular if it could be tuned by applying a variable external electric field.

Bilayer graphene has an entirely different (and equally interesting) band structure. Most notably, the inversion symmetric AB-stacked (Bernal) bilayer graphene is a zero-bandgap semiconductor in its pristine form. But a non-zero bandgap can be induced by breaking the inversion symmetric of the two layers. Indeed, a bandgap has been observed in a one-side chemically doped epitaxial graphene bilayer. In our work, we added potassium atoms close to one-side to induce the symmetry breaking. Also, we studied the valence band  structure of a bilayer of graphene and demonstrated that through selective control of the carrier concentration in the graphene layers, one can easily tune the band structure near the Dirac crossing.

[1] A. H. Castro Neto, F. Guinea, N. M. R. Peres, K. S. Novoselov, and A. K. Geim, Rev. Mod. Phys. 81, 109 (2009).

[2] Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, M. I.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Nature 2005, 438, 197–200.

[3] Zhang, Y.; Tan, Y. W.; Stormer, H. L.; Kim, P. Nature 2005, 438, 201–204.

[4] Novoselov, K. S.; Jiang, Z.; Zhang, Y.; Morozov, S. V.; Stormer, H. L.; Zeitler, U.; Maan, J. C.; Boebinger, G. S.; Kim, P.; Geim, A. K. Science 2007, 315, 1379–1379.

A importância dos óleos essenciais qu...

A importância dos óleos essenciais que são constituídos de matéria-prima é de grande importância sócio-econômica, pois possuem fins medicinais e farmacêuticos.

Os óleos essenciais são substâncias voláteis extraídas de plantas através de destilação a vapor, assim como a extração por solventes. Além disso apresentam-se como misturas complexas de substâncias lipofílicas, geralmente odoríferas e líquidas. São obtidos de partes de plantas através de destilação por arraste com vapor de água, bem como os produtos obtidos por expressão dos pericarpos de frutos cítricos (Rutaceae). Também podem ser chamadas de óleos voláteis, óleos etéreos ou essências. Essas denominações derivam de algumas de suas características físico-químicas, como, por exemplo, a de serem geralmente líquidos de aparência oleosa à temperatura ambiente, advindo, daí, a designação de óleo. Utilizamos cálculo Ab-initio e DFT em estruturas de grupos funcionais de algumas classes de óleos essenciais, a fim de estudar os estados eletrônicos destas estruturas, obtendo um espectro vibracional das estruturas. Nesse trabalho foram estudadas moléculas pertencentes ao grupo dos flavonóides, que são por sua vez componentes estruturais dos óleos essenciais. Esses elementos, denominados GM1 (C18N17N3O2), GM1Z (C 36H38N6O4Zn), GM2 (C 20H19N3O) e GM2C (C40H42CuN6O2), foram isolados e suas estruturas definidas por meio de ensaios químicos.