[molpro-user] WF card does not work
Ding Xunlei
dxl at ustc.edu.cn
Wed May 11 03:29:10 BST 2005
Dear:
I find that WF card does not work at all in my test, and in the *.out file, there is always a sentence "ILLEGAL COMMAND WF".
The input file is as below. The same result will be obtain if change the WF card into
WF,16,1,0
***,O2
WF,16,1,2
geometry={O1;
O2,O1,R }
R=1.3 ang
basis={
spd,o,6-311+G(3df);c;
}
dftname=b3lyp
optdft
---
How can I solve this problem.
And my molpro version is:
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2004
Version 2002.6 linked 31 Mar 2003 01:16:45
Thank you for your help!
Ding Xunlei
2005-05-11
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