Molcas Forum

Support and discussions for Molcas and OpenMolcas users and developers

You are not logged in.

Announcement

Welcome to the Molcas forum.

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".

Pages: 1

#1 2023-03-29 06:27:36

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

RASSCF step is not running.

Hi, everyone
I am stuck in the RASSCF step of open molcas calculation. kindly help me  to resolve this issue. I am pasting the information which is in the output file so, you can understand the issue in a better way.
Thank you! 
++ ---------   Input file   ---------

&GATEWAY
    Title
     Ni_Dy_DBM
    Charge
      1
    COORD
    Ni_Dy_DBM.xyz
    BASIS
    Dy.ANO-RCC...8s7p4d3f2g1h.,C.ANO-RCC...3s2p.,N.ANO-RCC...3s2p.,O.ANO-RCC...3s2p.,H.ANO-RCC...2s.,Sc.ANO-RCC...4s3p1d.,Zn.ANO-RCC...5s4p3d.
    GROUP
    NOSYM
    ANGM
     16.820186    9.204585    8.121069
    AMFI
    Douglas-Kroll
    SDIpolar

&SEWARD
    Cholesky

&GUESSORB
    PRMO
      3
    PRPOpulation

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

--- Start Module: gateway at Tue Mar 28 20:26:51 2023 ---
--- Stop Module: gateway at Tue Mar 28 20:26:51 2023 /rc=127 ---

.########################.
# Non-zero return code #.
.########################.

    Timing: Wall=0.02 User=0.00 System=0.00
"Ni_Dy_DBM.out" 114L, 4149C

Offline

#2 2023-03-29 08:33:28

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: RASSCF step is not running.

It works for me. Perhaps you're using an old version?

However, note that the line length for "BASIS" is limited to 80 characters, so H, Sc, Zn will use the default ANO-S basis set. You can specify the basis set in the xyz file:

7

Dy.ANO-RCC...8s7p4d3f2g1h. x_coord y_coord z_coord
C.ANO-RCC...3s2p.          x_coord y_coord z_coord
N.ANO-RCC...3s2p.          x_coord y_coord z_coord
O.ANO-RCC...3s2p.          x_coord y_coord z_coord
H.ANO-RCC...2s.            x_coord y_coord z_coord
Sc.ANO-RCC...4s3p1d.       x_coord y_coord z_coord
Zn.ANO-RCC...5s4p3d.       x_coord y_coord z_coord

Offline

#3 2023-03-30 05:41:16

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

Re: RASSCF step is not running.

Hi, Thanks for your valuable response if it is possible can you share your .input & .xyz files.

Offline

#4 2023-03-30 07:57:53

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: RASSCF step is not running.

Input:

&GATEWAY
    Title
     Ni_Dy_DBM
    Charge
      1
    COORD
    Ni_Dy_DBM.xyz
    GROUP
    NOSYM
    ANGM
     16.820186    9.204585    8.121069
    AMFI
    Douglas-Kroll
    SDIpolar

xyz:

7
bohr 
Dy.ANO-RCC...8s7p4d3f2g1h. 16.820186    9.204585    8.121069
C.ANO-RCC...3s2p.           0.000000    0.000000    0.000000
N.ANO-RCC...3s2p.           3.000000    0.000000    0.000000
O.ANO-RCC...3s2p.           0.000000    3.000000    0.000000
H.ANO-RCC...2s.             0.000000    0.000000    3.000000
Sc.ANO-RCC...4s3p1d.       -3.000000    0.000000    0.000000
Zn.ANO-RCC...5s4p3d.        0.000000   -3.000000    0.000000

Only Gateway, because that's where your example was failing.

Offline

#5 2023-03-31 05:44:38

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

Re: RASSCF step is not running.

Thank you! so much for your valuable suggestions.

Offline

#6 2023-03-31 14:13:39

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

Re: RASSCF step is not running.

Hi sir,
I am getting a error in the RASSCF calculation:
EMIL: Parsing error: Expected end of text, found 'RASSCF'  (at char 0), (line:1, col:1)
>!<RASSCF
How should we proceed further?

Offline

#7 2023-03-31 14:22:57

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: RASSCF step is not running.

Did you write "&RASSCF" or "!RASSCF"?

Offline

#8 2023-03-31 14:49:15

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

Re: RASSCF step is not running.

Hey, I wrote its as:

RASSCF
Spin
6
Inactive
269
Nactel
9 0 0
Ras2
7
CiRoot
21 21 1

Offline

#9 2023-03-31 16:00:06

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: RASSCF step is not running.

Then you're missing the ampersand, I guess.

Offline

#10 2023-04-01 08:03:10

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

Re: RASSCF step is not running.

I tried with both the ampersand. But the calculations are not running. The error is:

[ process      0]: xquit (rc =    128): _INTERNAL_ERROR_

Program aborted. Backtrace:
#0  0x7FC2333426D7
#1  0x7FC233343EB2
#2  0x7FC233418558
#3  0x614A3A in xabort_
#4  0x558104 in xquit_
#5  0x6016E5 in gxrdrun_
#6  0x6000FA in cxrdrun_
#7  0x5FFDD5 in crdrun_
#8  0x550052 in get_iscalar__
#9  0x54FF78 in get_iscalar_
#10  0x4F1A5D in decideoncholesky_
#11  0x414785 in rasscf_init_
#12  0x404298 in rasscf_

~

Offline

#11 2023-04-03 05:50:12

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

Re: RASSCF step is not running.

Hi,
Now the output file is showing a different error:

                                               &RASSCF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 1 thread?
                                             pid: 1839
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: gxRdRun                                                    ###
 ###                                                                         ###
 ###                                                                         ###
 ###    RunFile does not exist                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: rasscf at Mon Apr  3 10:06:12 2023 /rc=-6 ---
*** files: xmldump
    saved to directory /home/krvignesh/Amit/Ni_Ln/Ni_Dy_DBM

.########################.
.# Non-zero return code #.
.

What is your suggestions on this?

Offline

#12 2023-04-03 08:08:36

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,011

Re: RASSCF step is not running.

You tried to run RASSCF without running GATEWAY/SEWARD first? Then you have to make sure you use the same WorkDir as you used for GATEWAY/SEWARD. The easiest is to just run all programs in the same input.

Offline

#13 2023-04-17 05:59:03

Amit Gharu
Member
Registered: 2023-03-07
Posts: 9

Re: RASSCF step is not running.

ok, Thank you!

Offline

Pages: 1

Links: OpenMolcas | Molcas | Manual | Facebook

Board footer

Powered by FluxBB 1.5.11

Last refresh: Today 21:51:26