[molpro-user] visualization of natural orbitals

SIMIL THOMAS simil at postech.ac.kr
Wed Sep 11 09:42:57 BST 2013


Hello,

I have to plot natural orbitals, But I am getting the following error.
How I can apply patch to molpro 2010 ?

 ?ERROR IN GET_DUMP: EIG  SET= 1 NOT FOUND IN RECORD    2102.2

 THE RECORD CONTAINS THE FOLLOWING MP2 DATA:
 DENSITY/CHARGE              SET= 1  STATE= 1.1  MS2=0  NELEC= 10
 ORBITALS/NATURAL            SET= 1  STATE= 1.1  MS2=0  NELEC= 10
 OCC/NATURAL                 SET= 1  STATE= 1.1  MS2=0  NELEC= 10

 GLOBAL ERROR fehler on processor   0
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