Molcas Forum

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!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: Gradients for multiple roots

Use the ROOT keyword in &ALASKA: https://molcas.gitlab.io/OpenMolcas/sph … laska.html

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!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

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.

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!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,079

Re: Gradients for multiple roots

I just told you: RlxRoot

TDD365

Member

Registered: 2018-09-20

Posts: 4

Re: Gradients for multiple roots

@Ignacio Got it! Thanks!