Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-09-06 13:28:53
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 86
Some basis libraries missing in molcas 21.06
Dear Developers,
I've installed Molcas 21.06 today, and I see that the basis library has been reduced in respect to Molcas 19.11.
The following basis files are missing:
60-MWB-OPT
6-31Gp
ANO-MB
DZ
DZP
ECP
ECP.DOLG
ECP.EFT
ECP.HAY-WADT
ECP.HW
ECP.PETERSON
ECP.STOLL
ECP.TOUL
MG3S
NB
POL
SARC2-QZVP-DKH
SVP
TOULBAS
TZ
TZP
TZVP
Is there a specific reason?
Should these files not be used?
Offline
#2 2021-09-06 13:46:51
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Some basis libraries missing in molcas 21.06
There was a basis set cleanup some time ago: https://gitlab.com/Molcas/OpenMolcas/-/ … quests/428
Some of those files were wrong/outdated, or incomplete, or duplicated from something else, or they have just been renamed
Offline
#3 2021-09-06 14:34:14
- andrewshyichuk
- Member
- Registered: 2020-02-13
- Posts: 86
Re: Some basis libraries missing in molcas 21.06
I see, thank you.
Offline