undleting files

recently, I needed 2 recover a folder filled with anime. But i've forgotten what type of video it was. So, I've discovered that only Photorec can recover mkv files from fatX filesystems. Hooray!

Unfortunately, it creates ugly-named files, so, as I don't remember the name of this anime, I'm not able 2 find any subtitles

FMO and ROHF. Geometry optimization.

I've encountered some problems with this calculation, as some values have wrong default values. I mean, MODORB have to be changed to 3, and MODGRD have to be unequal to 2.
Here is modified input from first tutorial. The number of fragments was decreased from 3 to 2 for the purpose of avoidance of dividing of C-C bond in ethanol. That was made for simplicity.
So, here we've got alcohol and water as two fragments. Suddenly, an electron have passed away, therefore the cation-radical was formed (multiplicity=2, charge=+1). As I had some concerns about ability to calculate gradients with open-shell structures, I've decided to move from energy calculation to RUNTYP=OPTFMO.

$CONTRL SCFTYP=ROHF ICHARG=+1 MULT=2 RUNTYP=OPTFMO $END
$SYSTEM MWORDS=20 $END
$BASIS GBASIS=STO NGAUSS=3 $END
$FMOPRP MODORB=3 $END
$data
C2H5OH+H2O
c1
h 1
c 6
o 8
$end
$FMOXYZ
C 6 2.3410689175 -0.2869692888 -0.0074194092
H 1 3.0745859649 0.3772736987 0.4397744143
H 1 2.5665310430 -0.3924000324 -1.0640918137
H 1 2.4261794556 -1.2632979826 0.4595623356
C 6 0.9166901279 0.2761650904 0.1831975319
H 1 0.7235442032 0.4041423414 1.2567611875
H 1 0.8641656999 1.2758468598 -0.2685095421
O 8 -0.0215616632 -0.6201531625 -0.4156796115
H 1 -0.9026816335 -0.1944297425 -0.2534321184
O 8 -2.4493614824 0.5180105259 0.0102319306
H 1 -2.9309841137 0.6564728575 -0.8399969145
H 1 -3.0583517680 -0.1059613981 0.4726454459
$end
$fmo
modgrd=0
nfrag=2 indat(1)=1,1,1,1, 1,1,1,1,1, 2,2,2 $end

As for me, this input works. If we compare the energy of this system before and after electron withdrawal, we'll be able to have ionization energy. Unfortunately, as it depends on the basis set, it is useless as "thing-in-itself".

Huckel about Shrodinger

I've just found an amazing poetry quote of Erich Huckel here
Here it is:

Erwin with his psi can do
Calculations quite a few.
But one thing has not been seen:
Just what does psi really mean?

du -sh [folder]
it will give you a folder's size

links list

I'm clearing the bookmarks in our PC 'cause my brother is back. So here they are:
http://habrahabr.ru/blogs/i_am_clever/39932/
http://www.ehow.com/how_2855_write-rough-draft.html
http://www.nkj.ru/archive/articles/6068/
http://thermotree.narod.ru/
http://www.world-art.ru/animation/animation.php?id=6741
The Student-engineered Open Textbook: Chemical Process Dynamics and Controls - Creative Commons
Coupling between Protein and Reaction Dynamics in Enzymatic Processes: Application of Grote−Hynes Theory to Catechol O-Methyltransferase - Journal of the American Chemical Society (ACS Publications)

NASA ADS: Electrochemical proton-coupled electron transfer: Beyond the golden rule

Lecture 12: Proton conduction, proton channels, proton wells

Are Anion Radicals Nucleophiles and/or Outersphere Electron Donors? An Ab Initio Study of the Reaction of Ethylene and Formaldehyde Anion Radicals with Methyl Fluoride and Chloride - Journal of the American Chemical Society (ACS Publications)

A Unified Perspective on the Hydrogen Atom Transfer and Proton-Coupled Electron Transfer Mechanisms in Terms of Topographic Features of the Ground and Excited Potential Energy Surfaces As Exemplified by the Reaction between Phenol and Radicals - Journal of the American Chemical Society (ACS Publications)

QuickStart - BOINC - Trac

F*ck the system)) F*ck your self-vision, I mean

I do hate self-control. I mean, I've understood recently that it's better to be not the most efficient person in the world, but the most happy.

changing cases

sed 's/[[:lower:]]/\u&/g'

this quick and simple sed command helps in further editing of GAMESS input files.I was suffering of case-sensitivity of sed because I had a lot of GAMESS inputs where 'optimize' could be written as 'Optimize' or 'OPTIMIZE'. So I had to change RUNTYP by hands in a really huge number of molecular entities).
I'm happy now.

PROFESS

PROFESS=PRinceton Orbital-Free Electronic Structure Software
I was interested in it because of ability to compute properties of really huge (10^5 or even more atoms). So, it's a good precision to study protein conductivity. unfortunately, I'm too busy in my daily projects, so the only thing I'm going to do with it currently is writing this post. Probably, I'll read it someday and remember about this interesting approach.