Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Announcement

Welcome to the Molcas forum. You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".

#1 2018-09-20 10:02:38

TDD365
Member
Registered: 2018-09-20
Posts: 4

Gradients for multiple roots

Dear Forum,

I'm planning to calculate gradients for multiple roots of a single point. After a RASSCF calculation, how can I tell program ALASKA which root to do the gradient on? Here's my script:

&GATEWAY
 coord = coord.xyz
 basis = 6-31G**
 group = nosym
 ricd

END OF INPUT

&SEWARD
END OF INPUT

&SCF
END OF INPUT

&RASSCF
 title    = cas108
 nactel   = 10 0 0
 inactive = 43
 ras2     = 8
 symmetry = 1
 spin     = 1
 ciroot   = 5 5; 1 2 3 4 5; 1 1 1 1 1
 lumorb

END OF INPUT

&ALASKA
END OF INPUT

Thanks a lot!

Offline

#2 2018-09-20 12:24:24

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: Gradients for multiple roots

Offline

#3 2018-09-20 13:17:11

TDD365
Member
Registered: 2018-09-20
Posts: 4

Re: Gradients for multiple roots

@Ignacio Thanks a lot for the reply! I tried the ROOT keyword, but the program ended abnormal:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                 MOLCAS executing module ALASKA with 50000 MB of memory
                                              at 20:05:02 Thu Sep 20 2018
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in InputG                                                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 Inputg: Illegal keyword
KWord=2
--- Stop Module:  alaska at Thu Sep 20 20:05:02 2018 /rc= _INPUT_ERROR_ ---

    User input error

I added "root=2" in &ALASKA input:

&ALASKA
 root     = 2
END OF INPUT

is there anything wrong with my input? Many thanks!

Offline

#4 2018-09-20 15:54:33

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: Gradients for multiple roots

Which Molcas version are you using? I think this keyword was introduced after 8.0, so you need 8.2 or OpenMolcas. In older versions you have to use RlxRoot in &RASSCF to select the state.

Offline

#5 2018-09-20 18:19:36

TDD365
Member
Registered: 2018-09-20
Posts: 4

Re: Gradients for multiple roots

@Ignacio I'm using molcas80. Could you tell me how to do this in this version? Thanks a lot!

Offline

#6 2018-09-20 20:21:36

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 504

Re: Gradients for multiple roots

I just told you: RlxRoot

Offline

#7 2018-09-21 03:37:41

TDD365
Member
Registered: 2018-09-20
Posts: 4

Re: Gradients for multiple roots

@Ignacio Got it! Thanks!

Offline

Board footer

Powered by FluxBB

Last refresh: Today 05:49:45