If you check the basis set library at lib/cc_pvtz.libmol
You will see you don't have a VTZ basis set for Cr. -----Original Message----- From: Wei Haiyan [mailto:[EMAIL PROTECTED] Sent: Thursday, March 18, 2004 5:55 PM To: [EMAIL PROTECTED] Subject: Basis set wrong? Dear molpro users: I am a new user of Molpro, when i do a test job of following, (RHF.com) ***,CrIII cc-pVTZ basis !A title geomtyp=xyz !set geometry parameters geometry={nosym, 17 CAFFEINE CARTESIAN COORDINATES Cr 1.4919 0.0000 0.0000 Cr -1.4919 0.0000 0.0000 Cr 0.0000 0.0000 -3.3156 O 0.0000 -1.2878 0.0000 O 0.0000 1.2878 0.0000 O 1.4421 0.0000 -1.9702 O -1.4421 0.0000 -1.9702 N 1.7819 0.0000 2.0740 N 2.8937 1.5558 0.0000 N 2.9561 -1.4973 0.0000 N -1.7819 0.0000 2.0740 N -2.8937 1.5558 0.0000 N -2.9561 -1.4973 0.0000 N 1.5090 -0.2637 -4.7456 N -1.4586 -0.3336 -4.7789 N -0.0516 2.0522 -3.7296 N 0.1375 -2.0615 -2.9727 } basis=VTZ !use VTZ basis hf !closed-shell scf I just get interrupted with the error message: "cannot find default basis VTZ for atomic number 24" in the output file, I wonder what's wrong with the basis set? Shoud anyone tell me how to get the simple test job well done? Sincerely yours; hy wei RHF.out *** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2002.6 linked 3 Mar 2003 12:41:41 *********************************************************************** *********************************************************** LABEL * CRIII CC-PVTZ BASIS Linux-2.4.18-14smp/chenzd(i686) 32 bit mpp version DATE: 20-Mar-03 TIME: 00:26:11 *********************************************************************** *********************************************************** Patch level: 0 *********************************************************************** *********************************************************** SETTING GEOMTYP = XYZ SETTING BASIS = VTZ Variable memory set to 7272727 words, buffer space 230000 words Using spherical harmonics cannot find default basis VTZ for atomic number 24 ERROR EXIT CURRENT STACK: MAIN *********************************************************************** *********************************************************** PROGRAMS * TOTAL HF-SCF CPU TIMES * 0.26 0.09 REAL TIME * 0.29 SEC DISK USED * 0.00 MB *********************************************************************** *********************************************************** GA ERROR termxy ---- Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn) Welcome to Rarelab BBS (http://bbs.chem.pku.edu.cn)
