Molcas Forum

prakashprem

Member

Registered: 2021-10-25

Posts: 5

[SOLVED] Localization Problem

Dear MOLCAS community,

I am new to MOLCAS. I am trying a &LOCALIZATION calculation for my Dy system with CAS(7,9). The total number of inactive space were 121.
This is my input for particular Localization section-

&LOCALISATION
    NORBitals 1-121
    Cholesky

and this is the error I am getting-

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                           &LOCALISATION

                                   only a single process is used
                        available to each process: 10 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 Header from vector file:

* RASSCF average (pseudo-natural) orbitals

 >>>>> Input file for module LOCALISATION  <<<<<
NORBitals 1-121
 ******   Error  *******
Cholesky

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in FindErrorLine                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module:  localisation at Tue Oct 26 18:23:19 2021 /rc= _INPUT_ERROR_ ---

So, can anyone help me to overcome/tackle this input error? How to use this NORBitals properly? I couldn't find it properly in manual regarding how to use this keyword.

Thank You in Advance!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: [SOLVED] Localization Problem

The syntax is:

NORBitals = 121

prakashprem

Member

Registered: 2021-10-25

Posts: 5

Re: [SOLVED] Localization Problem

It worked. Thank you very much!