AMBER Archive (2009)

Subject: [AMBER] no output when running Antechamber(espgen)

From: xueqin pang (pangxueqintea_at_yahoo.com.cn)
Date: Thu Jun 04 2009 - 01:02:32 CDT

Hello everyone,
 
I am trying to get partial charge with resp in antechamber. But no file given out when running "espgen -i new.out -o new.esp ", while it is ok running "antechamber -i g98.out -fi gout -o sustiva.ac -fo ac". and "respgen -i new.ac -o new.respin1 -f resp1"
My Gauss input is "#P HF/6-31G* Geom=check SCF=Tight Pop=MK IOp(6/33=2)"

I refer to the prevous mailist, and someone suggest "check if your esp points are more than the double esp[number][4] in espgen.c which is available in src/antechamber. If so modify the number with larger number and recompile antechamber. " Still I do not know which parameter to change...
 
Do you have any suggestions ?
 
Best regard
 
================================================================
 Pang Xueqin
 State Key Laboratory of Molecular Reaction Dynamics
 Dalian Institute of Chemical Physics
 Chinese Academy of Sciences.
 Tel: +86-411-84379352 Fax: +86-411-84675584
 http://www.english.dicp.ac.cn/
=================================================================

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