CCL: ORCA - error termination in ORCA_GTOInt
- From: Marcel Swart <marcel.swart#%#icrea.es>
- Subject: CCL: ORCA - error termination in ORCA_GTOInt
- Date: Thu, 6 Aug 2009 10:10:02 +0200
Sent to CCL by: Marcel Swart [marcel.swart_._icrea.es]
Add the directory where ORCA executables are located to your path,
it depends on your shell (csh, tcsh, bash, ..) how you should do this.
Since it is the "sh" that is complaining that it can not find an exe,
probably it should be placed in $HOME/.profile like this
export ORCA_DIR=XXXXXXXXXX
export PATH=$PATH:$ORCA_DIR
where of course instead of XXXXXXXX you should put the
name of the directory with all the ORCA executables.
Hope this helps.
Quoting "Rommel B Viana rommelbv^-^yahoo.com.br"
<owner-chemistry,ccl.net>:
Sent to CCL by: "Rommel B Viana" [rommelbv+*+yahoo.com.br]
Dear CCL
I performed a calculation and find an error. I am runing the
calculation in the same directory of the executables, to make sure
that programs can call each other.Could anyone suggest a way out, or
point me to my error?
Thanks,
Rommel B. Viana
================================================================================
INPUT FILE
================================================================================
NAME = co.inp
| 1> #
| 2> #
| 3> #
| 4> %method method HF
| 5> ProgSCF "orca_scf.exe"
| 6> ProgGTOInt "orca_gtoint.exe"
| 7> end
| 8> ! noautostart
| 9> %basis basis SV
| 10> end
| 11> * xyz 0 1
| 12> C 0 0 0
| 13> O 0 0 1.13
| 14> *
| 15>
| 16> ****END OF INPUT****
================================================================================
****************************
* Single Point Calculation *
****************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.000000 0.000000 0.000000
O 0.000000 0.000000 1.130000
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 0.000000 0.000000 0.000000
1 O 8.0000 0 15.999 0.000000 0.000000 2.135391
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000 0.000 0.000
O 1 0 0 1.130000 0.000 0.000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000 0.000 0.000
O 1 0 0 2.135391 0.000 0.000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p contracted to 3s2p pattern {511/31}
Group 2 Type O : 7s4p contracted to 3s2p pattern {511/31}
Atom 0C basis set group => 1
Atom 1O basis set group => 2
sh: orca_gtoint.exe: command not found
ORCA finished by error termination in ORCA_GTOInt
ORCA finished by error termination in ORCA_GTOInt
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===================================
dr. Marcel Swart
ICREA researcher at
Institut de Química Computacional
Universitat de Girona
Parc Científic i Tecnològic
Edifici Jaume Casademont (despatx A-27)
Pic de Peguera 15
17003 Girona
Catalunya (Spain)
tel
+34-972-183240
fax
+34-972-183241
e-mail
marcel.swart,icrea.es
marcel.swart,udg.edu
web
http://www.icrea.cat/Web/ScientificForm.aspx?key=372
http://iqc.udg.edu/~marcel
===================================