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ESR at CI level - SIRIF file problem

Posted: 28 Sep 2018, 14:15
by marcingronowski
Dear Dalton Community,

I'm trying to perform a computation of ESR g-tensor at CI level. At MCSCF level (both with CAS and RAS space) it works perfectly. At CI level (SIRIUS) I got the following error:

Code: Select all

 *** ERROR (MOLLAB), MOLECULE label SIR IPH  not found on unit  10
 File name: /net/scratch/people/plgmpgro/13493900/DALTON_scratch_plgmpgro/r1d_apc_9458/SIRIF
I'm tested this at least five times (different node, a small changes in dal and mol files), but I always obtained exactly the same error. Could you suggest some solution? I also wonder if I can perform g-tensor computations with CI wavefunction from LUCITA.

Any help is greatly appreciated!
Best wishes
Marcin Gronowski

Re: ESR at CI level - SIRIF file problem

Posted: 01 Oct 2018, 05:28
by xiongyan21
Should g-tensor block be specified although the default is calculating all contributions?
Using Dalton2016.2, the error was
...
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :

Basis "aug-pcJ-1 " does not exist.

The following directories have been searched :
...

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Darwin) : Mon Oct 1 12:26:51 2018
Host name :

@ MPI MASTER, node no.: 0
@ Reason: BASLIB FIND_BASFIL: Basis set not found.

Total CPU time used in DALTON: 0.00 seconds
Total wall time used in DALTON: 0.00 seconds

When the basis set was changed into aug-cc-pVTZ, the error was the same as yours
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'



.------------------------------------------------.
| Starting in Dynamic Property Section (RESPONS) |
`------------------------------------------------'


------------------------------------------------------------------------------
RESPONSE - an MCSCF, MC-srDFT, DFT, and SOPPA response property program
------------------------------------------------------------------------------

WARNING SIR_INTOPEN, old integral transformation not found as expected, ICASE = 3
- ICASE = 1: MO integral file MOTWOINT does not exist
- ICASE = 2: no MO integrals on MOTWOINT
- ICASE = 3: transformation level on MOTWOINT not sufficient
ITRLVL requested & ITRLVL on MOTWOINT : 4 0

NSETUP: MO transformation level too low or no MO integral file found.
NSETUP: generating MO 2-el. integral file. Transformation level: 4


Old direct access AO file found, SORTA skipped.

Integral transformation: Total CPU and WALL times (sec) 2.283 2.360

Sorting integrals to Dirac format: Total CPU and WALL times (sec) 0.058 0.059

This is a configuration interaction response calculation.
Note: this is equivalent to a CI sum-over-states calculation of properties.


-------- OUTPUT FROM RESPONSE INPUT PROCESSING --------



********* ESRINP ********


Changes of defaults under *ESR :
----------------------------------


ESR - g-tensor calculation carried out

1 second order properties calculated with symmetry no. 1 and labels:

XANGMOM

2 second order properties calculated with symmetry no. 2 and labels:

YANGMOM
ZANGMOM

TRACTL_1: Integral transformation abandoned,
the required MO integrals are already available.

DRCCTL abandoned: the required MO integrals in Dirac format
are already available on the MODRCINT file.

Sorting integrals to Dirac format: Total CPU and WALL times (sec) 0.000 0.000


MCSCF energy : ...
-- inactive part : ...
-- active part : ...
-- nuclear repulsion : ...


*******************************
*** CI response calculation ***
*******************************



MCSCF energy : ...
-- inactive part : ...
-- active part : ...
-- nuclear repulsion : ...

*** ERROR (MOLLAB), MOLECULE label SIR IPH not found on unit 10
File name: SIRIFC


QTRACE dump of internal trace stack

========================
level module
========================
8 PTRMOS
7 PTRAN
6 AVEDSO
5 GSET
4 GDRV
3 RSPDRV
2 DALTON
1 DALTON main
========================



--- DUMP OF LABELS ON UNIT 10
Rec. no. 1 ******** 1Oct18 13:43:29 CIRESPON
Rec. no. 9 ******** 1Oct18 13:43:29 CIDIAG2
Rec. no. 11 ******** 1Oct18 13:43:29 SIRFLAGS
Rec. no. 13 ******** 1Oct18 13:43:29 CREFDETS
Rec. no. 15 ******** 1Oct18 13:43:29 EODATA

15 records read from file.

--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Darwin) : Mon Oct 1 13:43:31 2018
Host name :

@ MPI MASTER, node no.: 0
@ Reason: ERROR (MOLLAB) MOLECULE label not found on file

Total CPU time used in DALTON: 1 minute 9 seconds
Total wall time used in DALTON: 1 minute 9 seconds


QTRACE dump of internal trace stack

========================
level module
========================
8 PTRMOS
7 PTRAN
6 AVEDSO
5 GSET
4 GDRV
3 RSPDRV
2 DALTON
1 DALTON main
========================

Re: ESR at CI level - SIRIF file problem

Posted: 01 Oct 2018, 09:54
by hjaaj
Dear Marcin

I have fixed the problem you report for a CI wave function and .G-TENSOR. If you update to the newest version of the Dalton master branch, then your calculation should complete. Caveat: I have not tested if the calculated g-tensors for CI wave functions will be correct, but I have no reason to believe that they should not be. But do compare the results to similar MCSCF wave functions and other tests you can think of.

No, it does not work with LUCITA, that requires considerably more programming.

-- Hans Jørgen.

Re: ESR at CI level - SIRIF file problem

Posted: 01 Oct 2018, 15:21
by marcingronowski
Thank you for your job. I'm going to do some test.

Best wishes
Marcin