At the geometry optimization the following error occurs: the name of basis set is transformed into the capital letters.
Input:
Content of the .dal input file
----------------------------------
**DALTON INPUT
.PRESORT
.OPTIMIZE
*MOLBAS
.SYMTHR
1D-15
**INTEGRALS
**WAVE FUNCTIONS
.DFT
PBE0
*END OF INPUT
Content of the .mol file
----------------------------
ATOMBASIS
Input draft: C1
C1 symmetry, basis cc-pVDZ
Angstrom Atomtypes=3 Charge=0
Charge=34 Atoms=1 Basis=cc-pVDZ
Se2 -0.316200 0.020371 -0.000469
Charge=6 Atoms=1 Basis=cc-pVDZ
C1 1.641687 -0.016260 0.000244
Charge=1 Atoms=4 Basis=cc-pVDZ
H3 2.015759 -0.486479 0.908439
H4 2.015587 -0.530473 -0.883859
H5 1.962901 1.025578 -0.025359
H6 -0.468156 -1.430362 0.035042
And output:
**************************************************************************************
****************** Output of molecule and basis set info suppressed ******************
**************************************************************************************
Basis "CC-PVDZ " does not exist.
The following directories have been searched :
/home/rusakov/wrkdir/dalton/Se/unc/tmp3:/usr/local/lib/dalton2013/dalton/basis
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu Nov 21 16:41:13 2013
Host name : NMR4
Reason: Non-existing basis set in HERBAS
>>>> Total CPU time used in DALTON: 29.57 seconds
>>>> Total wall time used in DALTON: 29.60 seconds
QTRACE dump of internal trace stack
========================
level module
========================
10 BASLIB
9 READ_MOL
8 READIN
7 HERMIT
6 GTNRGY
5 FNDGEO
4 RUNOPT
3 OPTMIN
2 DALTON
1 DALTON main
========================
The following directories have been searched :
/home/rusakov/wrkdir/dalton/Se/unc/tmp3:/usr/local/lib/dalton2013/dalton/basis
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Thu Nov 21 16:41:13 2013
Host name : NMR4
Reason: Non-existing basis set in HERBAS
________________________________________________________________________
It occurs only with ATOMBASIS option.
Basis set label problem
-
- Posts: 1210
- Joined: 26 Aug 2013, 13:22
- First name(s): Radovan
- Last name(s): Bast
- Affiliation: none
- Country: Germany
Re: Basis set label problem
thank you for the bug report. i can confirm this.
we will look into the problem. a workaround in the meantime is to run without MPI -
in a sequential calculation this problem does not appear. something is broken
when transmitting basis set information to the worker processes.
we will look into the problem. a workaround in the meantime is to run without MPI -
in a sequential calculation this problem does not appear. something is broken
when transmitting basis set information to the worker processes.
-
- Posts: 231
- Joined: 28 Aug 2013, 08:02
- First name(s): Arnfinn
- Middle name(s): Hykkerud
- Last name(s): Steindal
- Affiliation: UiT
- Country: Norway
- Location: UiT The Arctic University of Norway
Re: Basis set label problem
FYI, this has been fixed in Dalton2013.1:
http://daltonprogram.org/forum/viewtopic.php?f=17&t=100
Thanks for reporting it!
http://daltonprogram.org/forum/viewtopic.php?f=17&t=100
Thanks for reporting it!
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