03 March 2024

677. Cisco Anyconnect on debian 12.5 -- certificate issues

 If you're getting

"AnyConnect was not able to establish a connection to the specified secure gateway. Please try connecting again."


"The certificate on the secure gateway is invalid. A VPN connection will not be established"

when you're using Cisco AnyConnect on Debian 12 and over, it's because of read permissions (you can confirm by running vpnui with gksu)). The solution is given here: Link

In brief, you'll need to edit /opt/cisco/anyconnect/AnyConnectLocalPolicy.xml and change 




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 order to avoid having to define the multiplicities of all the segments of the molecule. 

I also can't use def2-tzvp for the entire molecule since the .chk files during freq cals become too big for my current storage allocation (>500 gb). The work is exploratory at the moment, so compromises are OK.

I first run a calc with a small basis set:

#P uPBE1PBE/def2svp 5D 7F Punch=(MO) Pop=() guess=(fragment=8,only) nosymm

intermediate 1, pbe0/def-svp.

0 9 -2 1 0 1 0 1 -3 1 -1 1 0 1 4 4 2 6 
S(fragment=1)          -7.953777000    -0.003180000    -2.912460000
O(fragment=1)          -3.008379000    -0.432531000    -1.322496000

#P uPBE1PBE/chkbasis 5D 7F Opt=() SCRF=(PCM,Solvent=water)  Punch=(MO) Pop=() guess=read geom=allcheck nosymm
I then want to optimise the structure obtained at def2-svp using a mixed basis set where I use def2-tzvp for all the cobalt centres, and def2-svp for the organic bits.

#P uPBE1PBE/genecp 5D 7F Opt=() SCRF=(PCM,Solvent=water)  Punch=(MO) Pop=() guess=read geom=allcheck nosymm

C H N O 0

Co 0

Co 0

The basis set definitions are in blue, and the ecp bit is in red.

22 November 2022

675. Surviving a migration to Outlook 365 in a Linux-hostile environment

 At work we were just migrated to o365 ('M365' as they call it), and :

* they've disabled forwarding (so can't automatically forward my mail to e.g. a gmail account)

* they've disabled access for all email clients other than Outlook

This happened half a year ago to the students at my university, and here's the solution one of them sent me:

1. Get evolution-ews

 -- on thunderbird you have the non-free (as in beer) options of OWL for exchange and ExQuilla

-- DAVmail may also be a solution, but I haven't managed to get it to work. It will act as a layer between your mail client (e.g. thunderbird) and the EWS server, allowing you to continue using e.g. thunderbird without having to install anything.

2. Create a 'New Mail Account':

Identity: do whatever is appropriate for you organisation. Disable 'Look up mail server ...'

Receiving Email: Add the appropriate username for connecting to the mail server.

Host URL: use https://outlook.office365.com/EWS/Exchange.asmx -- it's the same for all organisations these days.

Authentication type: OAUTH2 (Office 365)

Check 'Override Office365 OAuth2 settings'

Tenant: leave empty

Application ID: d3590ed6-52b3-4102-aeff-aad2292ab01c

Redirect URI: urn:ietf:wg:oauth:2.0:oob

Then click on Fetch URL. This should populate the OAB URL field.

You should now be done.