[molpro-user] Calculating WF error

Rana Zahdeh ranazahdeh at hotmail.com
Mon Mar 28 18:24:07 BST 2011


Dear Molpro users,
Attached an input file for calculating the WF for one of the quinodimethane derivative and its coupling terms. When I run it I receive the following error massage:
                             < 9.1| 9.1> = 1.000000   <10.1|10.1> = 1.000000   <11.1|11.1> = 1.000000   <12.1|12.1> = 1.000000                             <13.1|13.1> = 1.000000   <14.1|14.1> = 1.000000   <15.1|15.1> = 1.000000   <16.1|16.1> = 1.000000                             <17.1|17.1> = 1.000000   <18.1|18.1> = 1.000000   < 1.2| 1.2> = 1.000000   < 1.3| 2.2> = 1.000000                             < 2.3| 3.2> = 1.000000   < 3.3| 4.2> = 1.000000   < 4.3| 5.2> = 1.000000   < 5.3| 6.2> = 1.000000                             < 6.3| 7.2> = 1.000000   < 7.3| 8.2> = 1.000000   < 8.3| 9.2> = 1.000000   < 9.3|10.2> = 1.000000                             <10.3|11.2> = 1.000000   <11.3|12.2> = 1.000000   <12.3|13.2> = 1.000000   < 1.4|19.1> = 1.000000                             < 2.2|14.2> = 1.000000   < 3.2|15.2> = 1.000000   < 4.2|16.2> = 1.000000   < 5.2|17.2> = 1.000000                             < 6.2|18.2> = 1.000000   < 7.2|19.2> = 1.000000   < 2.4|20.1> = 1.000000   < 3.4|21.1> = 1.000000
 ?RECORD  2140.2 FOR DIABATIC ORBITALS CORRESPONDS TO DIFFERENT BASIS SET
Will you please help me to know what is the problem?
Thanks in advance.
Kindest greetings,Rana. 		 	   		  
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