excitation using cc2-----(cis(D))

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haider098
Posts: 1
Joined: 13 Jan 2015, 09:25
First name(s): haider
Last name(s): Abbas
Affiliation: Manav Rachna College of Engineering
Country: India

excitation using cc2-----(cis(D))

Post by haider098 » 14 Jan 2015, 16:59

Dear all,

I am new to DALTON. My aim is to compare experimental UV-VIS spectra with the CC2 ------ [CIS(D)] excitation energies.
below is my input

BASIS
6-31++G**
excited cl
small test basis
Atomtypes=6 Angstrom Nosymmetry
Charge=6.0 Atoms=5
C 0.9609692599 1.4637461489 0.0591189356
C 2.2835787164 0.8378588454 0.5432231056
C 0.2739840553 0.3589222941 -0.7798888170
C 1.9400868884 -0.6430649761 0.6995121130
C -1.1816395854 0.0507743116 -0.3451289218
Charge=7.0 Atoms=1
N 1.0498416170 -0.9220708060 -0.4891828264
Charge=3.0 Atoms=1
LI -3.3977036936 -0.2605744792 0.3498958801
Charge=17.0 Atoms=1
CL 4.2272889057 -2.0525964032 -2.9902756404
Charge=1.0 Atoms=11
H 1.1169256944 2.3678375906 -0.5309278774
H 0.3178634638 1.7322886956 0.9011310044
H 0.3028133345 0.5570575465 -1.8514321819
H 1.5785347749 -1.2539912035 -1.2869838779
H 0.2537560021 -1.5774981456 -0.2514939971
H -5.6479185200 0.4831629635 0.5475406446
H -5.4450425286 -0.9950583492 1.0533015992
H 1.3280964344 -0.8248795782 1.5867875716
H 2.7869107399 -1.3278790629 0.7027795280
H 3.0782106849 0.9679201419 -0.1989469402
H 2.6367083650 1.2672816849 1.4837147204
Charge=8.0 Atoms=3
O -2.0165514812 0.9709732186 -0.4047549046
O -1.3885326791 -1.1354023080 0.0595078211
O -5.0582006494 -0.0648004301 1.1425092607

**DALTON INPUT
.INTEGRALS
.RESPONSE
.RUN WAVEFUNCTION
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
*CCEXCI
.NCCEXCI
2 0 0 0
**END OF DALTON INPUT



with this input I received the error on terminal

Program received signal 11 (SIGSEGV): Segmentation fault.

Backtrace for this error:
+ [0xd5c400]
+ function dspsol_ (0x99F3F36)
+ function diis_red_ (0x88514D7)
+ function diis_ctl_ (0x885538C)
+ function srdiis_ (0x885D806)
+ function sirctl_ (0x884BE6B)
+ function exesir_ (0x80B29AC)
+ function exedrv_ (0x80B19C1)
+ in the main program
+ /lib/tls/i686/cmov/libc.so.6(__libc_start_main+0xe6) [0xbc7bd6]
Error in /home/haider/Downloads/Dalton2011_release/bin/dalton.x, exit code 5
excl.tar.gz has been copied to /home/haider/Downloads/Dalton2011_release/bin
----------------------------------------------------------
WARNING for ERROR (Dalton program stopped with exit code 5)
- THEREFORE scratch directory /scr/root/excl is not deleted
by this script so you may restart the calculation, if possible
( /scr/root/excl may be deleted by your queueing system )
- REMEMBER to delete /scr/root/excl yourself !!!

----------------------------------------------------------
1 informational messages have been issued by Dalton,
output from 'grep -n INFO' (max 10 lines):
379: INFORMATION: Switched to "new" integral transformation (from 1988 ;-) )
453:INFO: no P-SUPMAT because more than 255 basis functions

Wed Jan 14 21:18:04 IST 2015
*****************************************

[1]+ Exit 5 ./dalton excl
root@haider-desktop:~/Downloads/Dalton2011_release/bin#



Could you please help me to overcome this problem. I will very oblige to you.

with regards

Haider Abbas
Deptt of Physics
Manav Rachna College of engineering
Faridabad, Haryana, India

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