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Showing posts with label ecce. Show all posts
Showing posts with label ecce. Show all posts
14 February 2018

647. Linda/G16 and ecce + slurm

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

638. ECCE on Centos 7

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I use the minimal centos 7 iso from http://isoredirect.centos.org/centos/7/isos/x86_64/CentOS-7-x86_64-Minimal-1611.iso It was pretty stra...
12 June 2017

637. ECCE on Ubuntu 16.04.2

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I just tried to build ECCE on Ubuntu LTS 16.04.2 according to  http://verahill.blogspot.com/2015/06/611-building-ecce-on-debian-jessie.html ...
28 July 2015

618. Modifying ECCE to work with slurm

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UPDATE: ecce stops monitoring the job after 10-20 seconds. The job continues fine though. Working on fixing the monitoring issue. This messa...
04 June 2015

610. Opening G09 output files in ECCE. A rough method

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Update: Note that one thing that's not recognised at the moment are the MOs. Somehow I don't think that should be too difficult. Li...
05 February 2014

551. Very Briefly: Getting ECCE to work with Gaussian 09 (G09) part 3: Energy gradients (EGRADVEC)

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This is a really simple fix to make ECCE return the energy gradient vectors for geometry optimisation jobs in G09: Edit apps/scripts/parse...

550. Briefly: Getting ECCE to work with Gaussian 09 (G09) part 2: Geometry trace when using NoSymm

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I've made a couple of posts about how to modify ECCE to work better in general, but in particular with Gaussian 09  (G09). See here fo...
17 December 2013

536. Briefly: Getting ECCE to work with Gaussian 09 (G09) part 1: frequency calcs

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I'm slowly looking at improving the support for G09 in ECCE. One of the things that haven't worked in the past is visualising freque...
05 December 2013

534. Adding new options to ECCE -- adding solvation models for G03 (G09)

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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...
03 December 2013

533. Adding a new Exchange/Correlation functional to ECCE. M06 for G03 (G09)

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Nothing fancy here. I'd just like to be able to select the M06 functional, which is available in G09, using the ECCE interface. At so...
28 August 2013

503. (relaxed) PES scanning in Nwchem revisited.

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Update 2: The coordinates are actually gradients, and so aren't terribly informative to a casual user like myself. See this post for how...
17 June 2013

456. Adding NWChem basis sets to ECCE. Part 2. A solution: nwchem2ecce.py

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UPDATED! I've moved the finished scripts to here: https://sourceforge.net/projects/nwbas2ecce/ They work! I've also added a num...

455. Adding NWChem basis sets to ECCE. Part 1. The formats

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I've written a python script that cam 1. do automatic conversion of nwchem basis set files to .BAS and .POT 2. generate entries that c...

454. If I had a magic wand: stuff I'd fix in ECCE

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Development of ECCE isn't as rapid as it used to, and one reason may be that the cost of implementing new features may be increasingly e...
12 June 2013

448. Metal-pi bonds in ECCE

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It should be easy, since it's one of the implemented bond types in ECCE together with single, double, triple and pi-arene bonds, but it...