Molcas Forum

Amit Gharu

Member

Registered: 2023-03-07

Posts: 14

RdBsl: Error in contraction label

Greetings to all,

Recently, I am facing error for my Guessorb step which I have tried several time by changing the arrangements of basis sets or by replacing the smaller basis sets with larger ones. but the error is same or it says SEWAR error of mixing relativistic and non-relativistic basis set. Below I have attached a picture for the reference. Please help me out.

Thank you for your time and assistance. I truly appreciate your help.

&GATEWAY
    Title
    Dy
    Charge
      0
    Coord
    Dy1.xyz
    Group
    NoSym
    Basis set
    H.ANO-RCC...2s.,C.ANO-RCC...3s2p.,N.ANO-RCC...4s3s2p.,O.ANO-RCC...4s3p2d.,S.ANO-RCC...4s3p1d.,Co.ANO-RCC...4s3p1d.,Zn.ANO-RCC...4s3p1d.,Lu.ANO-RCC...7s6p4d3f1g.,Dy.ANO-RCC...8s7p5d3f2g1h.
    ANGM
      5.209240    5.591269   10.152709
    SDIPolar
    AMFI
    Douglas-Kroll
  &SEWARD
    Cholesky
  &GUESSORB
    PRMO
      3
    PRPOpulation

-- ----------------------------------

--- Start Module: gateway at Sat Jul 19 18:45:08 2025

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

                                              &GATEWAY

                                   only a single process is used
                        available to each process: 15 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    RdBsl: Error in contraction label                                    ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 Conflict for S shell
 Erroneous label:4S3S2P

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: RdBsl: Error in contraction label

It tells you:

Erroneous label:4S3S2P

The basis for N is wrong: "N.ANO-RCC...4s3s2p.", you probably mean "N.ANO-RCC...4s3p2d."

Amit Gharu

Member

Registered: 2023-03-07

Posts: 14

Re: RdBsl: Error in contraction label

Hi, I have replaced the basis set for N as you suggested. But still the error was not resolved.
I also tried for different systems still it is giving similar error.

INPUT:

&GATEWAY
    Title
    Dy1
    Charge
      0
    Coord
    Dy1-BrBz.xyz
    Group
    NoSym
    Basis set
    Lu.ANO-RCC...8s7p4d3f2g1h.,Dy.ANO-RCC...8s7p4d3f2g1h.,Zn.ANO-RCC...5s4p2d1f.,Co.ANO-RCC...5s4p2d1f.,Br.ANO-RCC...4s3p1d.,S.ANO-RCC...3s2p1d.,O.ANO-RCC...3s2p1d.,N.ANO-RCC...4s3s2d.,C.ANO-RCC...2s1p.,H.ANO-RCC...2s1p.
    ANGM
      5.209240    5.591269   10.152709
    SDIPolar
    AMFI
    Douglas-Kroll
  &SEWARD
    Cholesky
  &GUESSORB
    PRMO
      3
    PRPOpulation

Error:

&GATEWAY

                                   only a single process is used
                        available to each process: 30 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    RdBsl: Error in contraction label                                    ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 Conflict for S shell

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: RdBsl: Error in contraction label

You haven't solved the problem(s):

1. The line is too long, you have to split it in lines no more than 80 characters
2. You still have "4s3s2d" for N (note "s" appears twice, and there's no "p")