Electron transfer between two different conjugated molecules

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search
Forum >> NWChem's corner >> General Topics >> Electron transfer between two different conjugated molecules

Click here for full thread
Just Got Here
Threads 2
Posts 3
12:27:55 AM PDT - Wed, Sep 19th 2012
Thank you Huub for your reply. The "noscf" keyword was actually what I was looking for. Like you, with my example above I can not get any transfer integral value (Only zero...) which is not normal for such Pi-conjugated molecules. After some tests, I finally get something more resonable. I thought that my new example could help other NWChem users then I decided to post it. This example can also be used for the calculation of transfer integrals between two different molecules. The problem was that by default NWChem always try to use symmetry. I have added some keywords to switch off all these features. The most important are probably the "SYM OFF" and the "ADAPT OFF". The following new example works pretty well. I have been able to reproduce the evolution of the transfer integral with the translation (and rotation) of one of the two anthracene molecules as a respect to the other, as it has been done at the VB/HF level in the following paper (Execpt that as the VB/HF transfer integral are usually under-estimate I get lager values in comparison to this paper):
Physical Review B 77, 115210 (2008).
Hopping that it will help...

Julien


START ANT_EXAMPLE

GEOMETRY ANT1 NOCENTER NOAUTOZ NOAUTOSYM
C -3.6498210 -0.7128910 0.0000000
C -2.4733540 -1.4043670 0.0000000
C -1.2176100 -0.7143810 0.0000000
C -1.2176100 0.7143810 0.0000000
C -2.4733540 1.4043670 0.0000000
C -3.6498210 0.7128910 0.0000000
C 0.0000000 -1.4035360 0.0000000
C 0.0000000 1.4035360 0.0000000
C 1.2176100 0.7143810 0.0000000
C 1.2176100 -0.7143810 0.0000000
C 2.4733540 -1.4043670 0.0000000
H 2.4596240 -2.5047250 0.0000000
C 3.6498210 -0.7128910 0.0000000
C 3.6498210 0.7128910 0.0000000
C 2.4733540 1.4043670 0.0000000
H 0.0000000 -2.5044860 0.0000000
H -4.6158010 -1.2390670 0.0000000
H -2.4596240 -2.5047250 0.0000000
H -2.4596240 2.5047250 0.0000000
H -4.6158010 1.2390670 0.0000000
H 0.0000000 2.5044860 0.0000000
H 4.6158010 -1.2390670 0.0000000
H 4.6158010 1.2390670 0.0000000
H 2.4596240 2.5047250 0.0000000
END

GEOMETRY ANT2 NOCENTER NOAUTOZ NOAUTOSYM
C -3.6498210 -0.7128910 3.0000000
C -2.4733540 -1.4043670 3.0000000
C -1.2176100 -0.7143810 3.0000000
C -1.2176100 0.7143810 3.0000000
C -2.4733540 1.4043670 3.0000000
C -3.6498210 0.7128910 3.0000000
C 0.0000000 -1.4035360 3.0000000
C 0.0000000 1.4035360 3.0000000
C 1.2176100 0.7143810 3.0000000
C 1.2176100 -0.7143810 3.0000000
C 2.4733540 -1.4043670 3.0000000
H 2.4596240 -2.5047250 3.0000000
C 3.6498210 -0.7128910 3.0000000
C 3.6498210 0.7128910 3.0000000
C 2.4733540 1.4043670 3.0000000
H 0.0000000 -2.5044860 3.0000000
H -4.6158010 -1.2390670 3.0000000
H -2.4596240 -2.5047250 3.0000000
H -2.4596240 2.5047250 3.0000000
H -4.6158010 1.2390670 3.0000000
H 0.0000000 2.5044860 3.0000000
H 4.6158010 -1.2390670 3.0000000
H 4.6158010 1.2390670 3.0000000
H 2.4596240 2.5047250 3.0000000
END

GEOMETRY DIMER NOCENTER NOAUTOZ NOAUTOSYM
C -3.6498210 -0.7128910 0.0000000
C -2.4733540 -1.4043670 0.0000000
C -1.2176100 -0.7143810 0.0000000
C -1.2176100 0.7143810 0.0000000
C -2.4733540 1.4043670 0.0000000
C -3.6498210 0.7128910 0.0000000
C 0.0000000 -1.4035360 0.0000000
C 0.0000000 1.4035360 0.0000000
C 1.2176100 0.7143810 0.0000000
C 1.2176100 -0.7143810 0.0000000
C 2.4733540 -1.4043670 0.0000000
H 2.4596240 -2.5047250 0.0000000
C 3.6498210 -0.7128910 0.0000000
C 3.6498210 0.7128910 0.0000000
C 2.4733540 1.4043670 0.0000000
H 0.0000000 -2.5044860 0.0000000
H -4.6158010 -1.2390670 0.0000000
H -2.4596240 -2.5047250 0.0000000
H -2.4596240 2.5047250 0.0000000
H -4.6158010 1.2390670 0.0000000
H 0.0000000 2.5044860 0.0000000
H 4.6158010 -1.2390670 0.0000000
H 4.6158010 1.2390670 0.0000000
H 2.4596240 2.5047250 0.0000000
C -3.6498210 -0.7128910 3.0000000
C -2.4733540 -1.4043670 3.0000000
C -1.2176100 -0.7143810 3.0000000
C -1.2176100 0.7143810 3.0000000
C -2.4733540 1.4043670 3.0000000
C -3.6498210 0.7128910 3.0000000
C 0.0000000 -1.4035360 3.0000000
C 0.0000000 1.4035360 3.0000000
C 1.2176100 0.7143810 3.0000000
C 1.2176100 -0.7143810 3.0000000
C 2.4733540 -1.4043670 3.0000000
H 2.4596240 -2.5047250 3.0000000
C 3.6498210 -0.7128910 3.0000000
C 3.6498210 0.7128910 3.0000000
C 2.4733540 1.4043670 3.0000000
H 0.0000000 -2.5044860 3.0000000
H -4.6158010 -1.2390670 3.0000000
H -2.4596240 -2.5047250 3.0000000
H -2.4596240 2.5047250 3.0000000
H -4.6158010 1.2390670 3.0000000
H 0.0000000 2.5044860 3.0000000
H 4.6158010 -1.2390670 3.0000000
H 4.6158010 1.2390670 3.0000000
H 2.4596240 2.5047250 3.0000000
END

BASIS
* LIBRARY 6-31g
END

SET geometry ANT1
CHARGE 0
SCF
UHF

SINGLET

VECTORS INPUT atom OUTPUT ANT1_N.movecs
END
TASK SCF

SET geometry ANT2
CHARGE 0
SCF
UHF

SINGLET

VECTORS INPUT atom OUTPUT ANT2_N.movecs
END
TASK SCF

SET geometry ANT1
CHARGE 1
SCF
UHF

DOUBLET

VECTORS INPUT atom OUTPUT ANT1_P.movecs
END
TASK SCF

SET geometry ANT2
CHARGE 1
SCF
UHF

DOUBLET

VECTORS INPUT atom OUTPUT ANT2_P.movecs
END
TASK SCF

SET geometry DIMER
CHARGE 1
SCF
SYM OFF

ADAPT OFF

NOPEN 1

UHF

VECTORS INPUT FRAGMENT ANT1_N.movecs ANT2_P.movecs OUTPUT ANT1_N_ANT2_P.mo

NOSCF
END
TASK SCF

SET geometry DIMER
CHARGE 1
SCF
NOPEN 1

UHF

VECTORS INPUT FRAGMENT ANT1_P.movecs ANT2_N.movecs OUTPUT ANT1_P_ANT2_N.mo

NOSCF
END
TASK SCF

SET geometry DIMER
CHARGE 1
ET
VECTORS REACTANTS ANT1_N_ANT2_P.mo

VECTORS PRODUCTS  ANT1_P_ANT2_N.mo
END
TASK SCF ET


Who's here now Members 0 Guests 0 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
Retrieved from "http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id2086"