Topics

1

General Questions and Answers / What's the difference between versions 12.2 and 12.2.2?

« on: September 12, 2012, 14:33 »

Dear Qs:
      I am wondering the difference..

Thanks a lot..

2

General Questions and Answers / licence error

« on: July 12, 2012, 06:36 »

I have installed the 12.2 in a pc station with win 2008 server. The licence is temporary for a month.
The error information is about the licence. I wonder that we can't install the software in a system with win server or sth else..

3

General Questions and Answers / Side by side configuration error

« on: July 11, 2012, 14:08 »

I installed the software 12.2 in a pc station with win2008. It can't run with the error information"side-by-side configuration error". I wonder know how to fix it.
Thanks all the way.

4

Installation and License Questions / Install ATK 11.2.3 3085-LINUX64.bin in Fedora 14

« on: November 8, 2011, 11:56 »

Dear all,
       Installing the atk-11.2.3.3085-linux64.bin in fedora 14, the error is "Error copyingfile from packed archive /home/123/Downloads/atk-11.2.3.3085-linux64.bin to opt/Quantumwise/atk-11.2.3/atkpython/lib/libsocorro.so" .
      It can't be retried and if I ignore, the installation can carry on to finish. Actually, I don't konw what's the problem. Pls help me.
      My OS is Fedora 14 64bit.

5

General Questions and Answers / A problem with geo-optimization

« on: March 17, 2011, 09:27 »

Hi,
I have two problems.
One:While I optimize the distances between the core molecules with the electrodes, the mulliken popolations always come to nearly zero in some distances.
Such as, I want to know the total energies while the distances between them are 2.41, 2.42, 2.43, and 2.44A. Calculations show that the total energies are -5555.00000, -5555.10000, 1700000.000000, and -5555.20000eV. So, which results shoude be chosen. The mulliken populations for all elements in 2.43A are nearly zero.
I wonder know why.
The other: If the calculations with the total energy are not convergent after 100 or 1000 steps, what should I do?

Thanks a lot.

6

General Questions and Answers / a strange problem with winxp and vnl 0802

« on: February 26, 2011, 16:18 »

recently, I met some strange problems with winxp and vnl0802.
First, I used the nanolanguage scripter to get some *.py files and dragged them to the jop manager. Some files can run to get results, but others always quit with the
 "traceback (most recent call last)
file" c:/docume~1/adm~1/locals~1/temp/tmpsf_jjg.nl", line 289,in?
green_function_infinitesimal=1.0e-5*electonVolt
ATKError:Unknown ATK C++ exception
Terminated Abnormally"
I don't how to do.Sometimes, I got the same Py file from the scripter and ran again. It can be converged. but sometimes it can't...
That's so confused....
please help me.