CCL:G: aim 2000 and wfn,wfx files -reg



 Sent to CCL by: Antonio Chana [achana%iqfr.csic.es]
 Hi Nichodemus,
 
Make sure you put the .wfn file name at the end of the gaussian input, leaving a blank line between the end of your input and the file name. Besides I always use out=wfn instead of output and it usually works in providing a wfn file suitable for AIM2000.
 Regards,
 Antonio
 
El 13/07/2011 7:17, Nichodemus Mariaarockiam mnichodemus()yahoo.com escribió:
 Sent to CCL by: "Nichodemus  Mariaarockiam" [mnichodemus+/-yahoo.com]
 Hi researchers, i just want to use AIM 2000.while using the keyword output=wfn
 in G03,link become broken and i dont get the proper wfn files.
 then,i convert the .chk files into .fchk files  and fed into aim which also not
 works.even i open the converted wfn files, the dialouge shows "not a
 compatible traditional aim file".what is the proper way of generating and
 using wfn files in AIM2000.Thanks in advance.
 Nichodemus.M>
 
 --
 Antonio Chana, Ph.D.
 Investigador contratado
 Departamento de Estructura, Energía y Reactividad Química
 INSTITUTO DE QUIMICA-FISICA "ROCASOLANO"
 Consejo Superior de Investigaciones Científicas
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