Linker IT Software
Google
Web www.oraxcel.com
menubar-top-links menubar-top-rechts
Home Help Search Login
Welcome, Guest. Please Login.
SQL*XL: Database to Excel bridge litLIB: Excel power functions pack ExcelLock: Locking and securing your valuable Excel spreadsheets encOffice: Protect your Excel file easy and safe encOffice: Protect your Excel file easy and safe
Pages: 1
MOLCAS - using xyz files (Read 3655 times)
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
MOLCAS - using xyz files
03.04.08 at 08:36:14
 
MOLCAS - using xyz files
 
To use a file with the coordinates of the atoms  you can use the following input for SEWARD in MOLCAS.
 
Acroleine example:
 
acroleine.xyz corresponds to:
 8  
Angstrom  
  O  -1.808864  -0.137998  0.000000  
  C  1.769114  0.136549  0.000000  
  C  0.588145  -0.434423  0.000000  
  C  -0.695203  0.361447  0.000000  
  H  -0.548852  1.455362  0.000000  
  H  0.477859  -1.512556  0.000000  
  H  2.688665  -0.434186  0.000000  
  H  1.880903  1.213924  0.000000

 
And the Seward input is:
 
 &SEWARD  &END  
Title  
  Acrolein  molecule  
coord  
acrolein.xyz  
basis  
STO-3G  
group  
c1  
End  of  input

 
 
See also:
MOLCAS SEWARD
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1202990912
MOLCAS - using point groups / symmetry
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1207203707
Back to top
 
« Last Edit: 03.04.08 at 09:13:23 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
MOLCAS - using xyz files with GATEWAY
Reply #1 - 03.04.11 at 19:56:32
 
MOLCAS - using xyz files with GATEWAY
 
Using the folling input an xyz can be used with molcas:

>copy $PBS_O_WORKDIR/coords.xyz coords.xyz
 
 &GATEWAY &END
COORD
coords.xyz
BASIS
STO-3G
ENd of Input
 
 &SEWARD &END
Title
C2S4Me4
End of input
 
 &SCF &END
Title
c2se4me4
Charge
0
End of input

 
The contents of the xyz file is:
 22
Coordinates generated by Slapaf
 H  0.31208593  2.45308277 -2.79288242
 H -0.31208593 -2.45308277 -2.79288242
 H -0.31208593 -2.45308277  2.79288242
 H  0.31208593  2.45308277  2.79288242
 H  0.94973942 -2.33699989 -1.54774255
 H -0.94973942  2.33699989 -1.54774255
 H -0.94973942  2.33699989  1.54774255
 H  0.94973942 -2.33699989  1.54774255
 H -0.86956379  1.12632984 -2.84405723
 H  0.86956379 -1.12632984 -2.84405723
 H  0.86956379 -1.12632984  2.84405723
 H -0.86956379  1.12632984  2.84405723
 O  0.66682573  0.99334100 -1.40279840
 O -0.66682573 -0.99334100 -1.40279840
 O -0.66682573 -0.99334100  1.40279840
 O  0.66682573  0.99334100  1.40279840
 C  0.00000000  0.00000000 -0.66395422
 C  0.00000000  0.00000000  0.66395422
 C -0.27133140  1.76026758 -2.18370784
 C  0.27133140 -1.76026758 -2.18370784
 C  0.27133140 -1.76026758  2.18370784
 C -0.27133140  1.76026758  2.18370784
Back to top
 
 

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Pages: 1