2021-06-28 16:52
Energy
1 au = 1 hartree = 27.211 eV = 2.19475 X 105 cm-1 = 6.57968X1015 s-1 = 2625.5 kJ/mol = 627.5 kcal/mol = 4.35974 J1 eV = 8.06554 X 103 cm-1 = 96.48531 kJ/molLength
1 au = 1 bohr… Read More
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![[JCTC] An Electron Propagator Approach Based On A Multiconfigurational Reference State For The Investigation Of Negative-Ion Resonances Using A Complex Absorbing Potential Method](https://cdn.blogarama.com/images/posts_thumbs_site_id/570/57012-1019815635.w320.jpg "[JCTC] An Electron Propagator Approach Based On A Multiconfigurational Reference State For The Investigation Of Negative-Ion Resonances Using A Complex Absorbing Potential Method")
2020-07-10 04:24
SubhasishDas, Y. Sajeev, and Kousik Samanta Journal of Chemical Theory and Computation Article ASAP
Doi: https://doi.org/10.1021/acs.jctc.0c00434
Negative-ion re… Read More
2020-03-12 06:23
qsub -I -V -l nodes=1:ppn=2,pmem=1gb,walltime=4:00:00
This reserves 2 cores of a single node for an interactive job for 4 hours Read More
2013-08-26 15:37
Here are two ways to delete the blank lines in a text file opened with vim:
1. Delete all the blank lines with NO white spaces other than new lines:
:g/^$/d
2. Delete the blank lines contai… Read More
2013-06-25 03:43
Contrary to [, [[ prevents word splitting of variable values. So, if VAR="var with spaces", you do not need to double quote $VAR in a test – even though u… Read More
2013-03-08 18:07
Let’s look at an example data file first:
+2 +2 10.0
+1 +1 9.0
0 0 7.8
+1 -1 17.0
+2 -2 1.2
We want to plot the numbers in the third column in the y-axis wit… Read More
2013-01-20 01:37
Following is the script to plot the data in “data.txt” as contours (with color shades):
# Set terminal and output
set terminal postscript enhanced color
set output 'plot.ps'
#… Read More
2013-01-09 05:46
Let’s take an plain text file, input.txt, that looks like this
PATTERN-1
First line of unimportant text
Second line of unimportant text
PATTERN-2
Some more texts (may/ mayn't be impor… Read More
2012-12-17 16:53
The following CLI one-liner prints all the lines between the lines containing PATTERN1 and PATTERN2 (including the lines with these two patterns) in a file, FILENAME:
sed -n '/PATTERN1/,/PA… Read More
2012-11-13 02:32
1. If the message isn’t too long then type the following in the commandline and hit enter
$ mail -s "Subject of the email" -c [email protected] -b [email protected]… Read More
2012-11-04 08:01
1. Show all the lines that match a pattern, say PATTERN
:g/PATTERN
Use “g!” or “v” for negative matching. For example, to show all the lines that DO NOT match the pat… Read More
2012-10-16 06:18
The Problem: I have the following file (say, “inp.txt”) that contains some data and I want to read the values of different types in a c++ code.
num_1 = 123
num_2 = 10.9e-2
I put… Read More
2012-10-15 04:04
These are the vim folding commands that “fold” certain lines in the file in order to help you focus at certain part of it:
zf#j creates a fold from the cursor down # lines.z… Read More
2012-05-07 07:14
Here’s how to replace all instances of TAB in a file input_file by, say comma (,), using sed
$ sed 's//,/g' input_file
But what is above? On Linux systems you may just type t (which… Read More
2012-04-24 23:00
#!/usr/bin/env python
# import the necessary modules
import numpy as np
from scipy.optimize import curve_fit
# Define the fitting function
def func(x, a, b, c):
return a*np.exp(-b*x) +… Read More
2012-01-07 01:28
The WordPress.com stats helper monkeys prepared a 2011 annual report for this blog.
Here’s an excerpt:
Madison Square Garden can seat 20,000 people for a concert. This blog was viewed… Read More
2012-01-05 09:08
Put the following in your .vimrc file to automatically jump to the last visited line when a file is reopened using vim:
" Uncomment the following to have Vim jump to the last position when
"… Read More
2011-12-16 15:33
There are a few command line tools to encrypt/ password-protect a file, for example OpenSSL, GnuPG. However, if you want to send someone an encrypted PDF who does not have access to these CL… Read More
2011-08-29 17:42
$ ln -nsf
Credit: Commandline-fu Read More
2011-08-26 15:34
The environmental variables are stored in %ENV hash (“associative array”). Now if you want to access a shell variable, say $HOME, in your Perl script, then you need to refer to i… Read More
2011-03-25 08:21
Resize a picture or PDF file by 50% of its original form and save it as a PDF:
$ convert rose.jpg -resize 50% rose.pdf
Well, ‘convert’ may be used to convert between most of the… Read More
2011-03-23 21:52
Let’s assume that we have defined two strings as
str1 = 'abc'
str2 = 'pqr'
and an integer
integ = 25
(Make sure str1 and str2, and integ are defined as character strings, and i… Read More
2010-02-21 07:09
I consider myself to be someone with great amount of patience. I just have passed another test today! Wow, what an achievement!
My car battery has been giving some trouble for about a month… Read More
2009-11-09 04:33
“How much market share does Linux have ??” — Windows fanboy trying to make a point.
“Quick question, who makes better music: Britney Spears or Mozart?” —… Read More
2009-06-04 22:35
I always feel bad when I have to move to a new place. I feel very very sad. I had been living in a college town in Texas for last six years. The place became my second home. I knew almost ev… Read More
2009-05-11 06:50
In my last post I mentioned that I am very much addicted to Ubuntu. For starters, it’s a modern Linux distribution (“distro”) which lets me work in a very secure envi… Read More
2009-03-08 08:21
Last a few days have been a nightmare for me. Can you believe that I put last five and a half years of my research into my dissertation within a little more than three weeks? People&nb&hell…Read More
2009-01-18 07:26
I have been using Ubuntu for about a year now. So, I guess, I am now officially allowed to write an article on my experience of using Ubuntu Linux. However, this is not my first encounter wi… Read More
2009-01-17 01:06
This is a microblogpost — whatever that means, but I hope you’ve got the idea!
I have Kubuntu 8.10 on my four-year-old Dell Inspiron, which by the way meets more than my computat… Read More
2008-05-30 11:14
I have never been too excited about an iPod (although I got myself one of the low-end iPods a couple of months ago). But it made me jump on my heels when I read about Amazon Kindle. It&rsq&helli…Read More
2008-04-05 14:16
It was really late when I woke up. Everything was dark: it was nine in the evening!
I had a hard time putting my thoughts together: I knew I had something very important to do, but I could n… Read More
2008-04-03 06:01
Although I like the words of Senator Barack Obama about “Change we believe in” a lot and I always feel that he is the best suited for being the next president, I sometimes wonder… Read More
2008-01-21 19:37
(From my diary: Jan 1, 2008)
My trip to India is almost over. I am waiting for going back to the groove once again (hopefully for the last time in my PhD career). As a norm I have had cold w… Read More
2007-04-19 10:44
I have not seen a single person in my entire life who does not like music. Look at the various types of music — classical, pop, rock, rap, country — just to name a few (needles… Read More
2007-04-18 11:30
This morning, about five miles outside of Roanoke, Va., I watched a Nissan pickup truck merge into traffic in front of us on the interstate. I noticed there was something written on the rear… Read More
2007-03-31 17:29
The power of 10
I would always wonder why there have to be twelve inches in a foot, and why not ten because that would have been easier and more convenient.
You will definitely start gropin… Read More
2007-03-31 01:16
I have not posted anything since last week. It’s not that I have been lacking inspiration or motivation (in fact, I have enough of them as you can see now!), it’s just time that… Read More
2007-03-22 07:27
We won the battle long ago: we now have the freedom of speech. But can we really talk freely? Can we speak out aloud whatever comes to our mind?
Let’s take an example: after a light ra… Read More
2007-03-22 05:33
Everyone on earth strives to make things perfect and in doing so we often do it again and again, or we just keep planning and speculating how we should be doing that. As a result, we end up… Read More
2007-03-20 07:41
I used to be a speedster a few years ago. I also enjoyed the adrenaline rush while cutting the ‘suckers’ behind. I would always think that not only I was having some fun by thril… Read More
2007-03-18 23:10
Everyone in the blog-sphere knows about Google’s blogger.com, which was hijacked by malware vendors (PC World news report). The sites (e.g., xxx.blogspot.com) look genuine even to… Read More
2007-03-18 07:42
I started blogging a long time ago, but took it very seriously a couple of weeks ago. There are of thousands of things to get oneself occupied, why blogging?
Talking to oneself:To me, bloggi… Read More
2007-03-16 23:36
You probably know it by now (hopefully) that the day-light saving time has started three weeks earlier this year than the usual time last year. The idea behind this was to save money by cutt… Read More
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