Molcas Forum

Tarcyrian

Member

Registered: 2021-04-13

Posts: 3

[SOLVED] Problem with RASSCF using symmetry

Hi,

I am trying to run a [14,14]CAS calculation using symmetry with the following input:

&gateway
Coord
*Coordinates of Pentacene*
Basis=ANO-S-VDZP
Group=xy xz xyz
&SEWARD
  CHOLESKY
&RASSCF
  nactel  =  14  0  0 
  inactive = 18 2 13 0 0 15 2 16
  ras2= 0 3 0 4 3 0 4 0
  ciroot  =  2 2 1
  symm=1

The calculation is crashing when performing the Natural Bond order analysis for root 1:

      Natural Bond Order analysis for root number:  1
[ process      0]: xquit (rc =    128): _INTERNAL_ERROR_
 Get_Coord_All: nAtoms_All.ne.nAtoms_Allx
 nAtoms_All=                    36
 nAtoms_Allx=                    68
abort: 
--- Stop Module: rasscf at Tue Apr 13 12:39:17 2021 /rc=_RC_FLOATING_EXCEPTION_ ---
*** files: input.LprOrb input.RasOrb input.rasscf.h5 xmldump
    saved to directory /home/s353723/Pentacen_D2h_Agroots12
--- Module rasscf spent 11 minutes 47 seconds ---

.############################.
.# Floating point exception #.
.############################.

Could somebody maybe point me in the right direction as to where the problem is?

Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Problem with RASSCF using symmetry

Could it be some corruption in your scratch directory (eg the RunFile being overwritten)? Otherwise, please share the *Coordinates of Pentacene*

Tarcyrian

Member

Registered: 2021-04-13

Posts: 3

Re: [SOLVED] Problem with RASSCF using symmetry

I don't think my scratch directory is corrupted as I tried running it using various ones. The full gateway input is:

&gateway
Coord
36

  C   6.07550064967371      0.71688784052173     -0.00000009372861
  C   6.07550066842189     -0.71688788472755     -0.00000002589330
  C   4.91466317869960     -1.40382645219851      0.00000004269787
  C   3.64970527205961     -0.72143935793153      0.00000004919864
  C   3.64970527631364      0.72143931212136      0.00000000569499
  C   4.91466315468131      1.40382638350569     -0.00000006817377
  C   2.45472854003902      1.39826688848670      0.00000001880307
  C   1.21635758095938      0.71966767835281      0.00000005024813
  C   1.21635756897614     -0.71966757886493      0.00000006491238
  C   2.45472848364172     -1.39826685112928      0.00000007760301
  C   -0.00000000724968     -1.39769388059562      0.00000004507379
  C   -1.21635759462712     -0.71966760856935      0.00000002683010
  C   -1.21635759489402      0.71966764387229      0.00000004657947
  C   -0.00000002034818      1.39769397136921      0.00000005442064
  C   -2.45472852889238      1.39826685342380      0.00000004924165
  C   -3.64970527739244      0.72143931609819      0.00000001935830
  C   -3.64970527282153     -0.72143933225755     -0.00000002476809
  C   -2.45472852027437     -1.39826685394216     -0.00000001222687
  C   -4.91466313800588     -1.40382642094370     -0.00000007776046
  C   -6.07550063532207     -0.71688788530446     -0.00000007282321
  C   -6.07550065152626      0.71688783979869     -0.00000001224112
  C   -4.91466315713092      1.40382640115460      0.00000002777555
  H   7.02128837433671      1.24490073390532     -0.00000015909730
  H   7.02128840499097     -1.24490076508056     -0.00000003245137
  H   4.91269846571731     -2.48813272861055      0.00000008291708
  H   4.91269841061520      2.48813265113776     -0.00000011887141
  H   2.45490148877392      2.48345958751627     -0.00000001465590
  H   2.45490136453123     -2.48345954350537      0.00000009739397
  H   0.00000000388435     -2.48280748555258      0.00000003537004
  H   -0.00000003358657      2.48280759002261      0.00000004949182
  H   -2.45490146398648      2.48345954708606      0.00000007612764
  H   -2.45490144429726     -2.48345953712900     -0.00000003430162
  H   -4.91269837135877     -2.48813267355322     -0.00000012524627
  H   -7.02128836305527     -1.24490078772846     -0.00000011342543
  H   -7.02128839569767      1.24490072002890     -0.00000000291282
  H   -4.91269841584885      2.48813266922239      0.00000006883942
Basis=ANO-S-VDZP
Group=xy xz xyz

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Problem with RASSCF using symmetry

I can reproduce the problem. My guess would be there's a bug related to the "fixing" of the coordinates to comply with the detected symmetry. If you use the actual geometry printed by Gateway, you should be able to work around it.

Tarcyrian

Member

Registered: 2021-04-13

Posts: 3

Re: [SOLVED] Problem with RASSCF using symmetry

This fixed the problem, thank you very much!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Problem with RASSCF using symmetry

It should be fixed now: https://gitlab.com/Molcas/OpenMolcas/-/ … quests/417