Pages

▼
Showing posts with label gaussian. Show all posts
Showing posts with label gaussian. Show all posts
09 October 2023

676. Mixed basis set with gaussian when continuing from a chk-file

›
 I'm currently working with computations on paramagnetic species, so being able to read the geometry from the chk-file is important in o...
29 November 2019

657. More on charges in nwchem and gaussian

›
A now ten-year old paper introduced the concept of Pauling bond-strength conserving terminations (PBS ) in the use of molecular codes for ca...
14 February 2018

647. Linda/G16 and ecce + slurm

›
I had the opportunity to test G16 with Linda on my cluster. Suprisingly, I observed a decent reduction in computational time for geometry op...
31 January 2017

633. Multiwfn on debian, with gaussian

›
Not much to say. I wanted to do some Bader-type AIM analyses, and I don't have AIM2000/AIMPAC. Multiwfn can do this, and a lot more. ...
18 January 2016

626. Briefly: Gaussian and cloud computing -- Gaussian G09D with Slurm on aws/ec2

›
Note: you may want to install awscli and euca2ools . I didn't, so I don't actually know whether they are useful. My instructions ...
1 comment:
15 October 2015

624. Gaussian fails with "traps: l502.exe[12449] general protection ip:d75df7 sp:7f7de40dcce0 error:0 in l502.exe[400000+dc8000]" on i7-5820K

›
Update:  * The systems is rock solid with nwchem and ADF.  Only G09 crashes * Gaussian has now released G09E, and the release notes say:...
12 May 2014

575. Gaussview: CConnetctionGFCHK::Parse_GFCHK() Missing or bad data: Alpha Orbital Energies Line Number XXXX

›
I've been getting a fair number of errors when trying to open .fchk files with gaussview 4.x that I've generated using g09. In parti...
3 comments:
15 February 2014

552. Very briefly: Enthalpy of correction and different number of reactants and products in nwchem and gaussian

›
Those who are well-versed in the computational arts won't get much out of this post. On the other hand, happy amateurs like myself might...
05 December 2013

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 w...
04 November 2013

525. Briefly: rotating molecule during optimisation in Gaussian

›
Most people who have used gaussian will be familiar with molecules that are rotated multiple times during optimisation. Occasionally,  the m...
11 June 2013

446. B3LYP and WAH -- the confusion

›
Quite a while back I was looking at the WAH (Wilson-Amos-Handy) functional, and while it turned out to be a bit more complicated than I had ...
2 comments:
27 May 2012

165. Approach to computing reorganisational energies using nwchem

›
I set out to reproduce Malagoli and Brédas in Chemical Physics Letter, 2000, 327, 13-17 ( Link ). Essentially it's a paper on calculatin...
26 May 2012

164. A rough approach to calculating redox potentials using dft

›
I'm not a computational or theoretical chemist, but I'd like to expand my skills in the area. Ergo, if you do post, don't ask me...
20 comments:
21 May 2012

157. Restarting gaussian (g09) job on an SGE system (qsub)

›
The Australian University I'm working at has a computational cluster where jobs are submitted using qsub. This post is more like a perso...
05 May 2012

137. Setting up Gaussian g09 on debian -- precompiled binaries

›
Most people would use a precompiled and pre-installed copy of gaussian on their local computational grid. If you do, however, purchase your ...
11 comments:
03 May 2012

132. Ecce v 6.2 -- minor bug: nosymm in g09 input

›
Ecce 6.2 doesn't officially support Gaussian 09 as far as I know. However, they are compatible enough for a wide range of tasks. Howev...