Basis set wrong?
Wei Haiyan
weihy at hpsv.pku.edu.cn
Fri Mar 19 01:54:52 GMT 2004
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
----
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