[molpro-user] about state-averaged calculation

[Wang Mingwei]

Hello everyone,

When I do a multi calculation, I get such error information
.
.
.
 First order spin density matrix for state 4.3 saved on record  2140.2 
(density set45)
 First order charge density matrix for state 4.3 saved on record  2140.2 
(density set46)
 First order spin density matrix for state 5.3 saved on record  2140.2 
(density set47)
 First order charge density matrix for state 5.3 saved on record  2140.2 
(density set48)
 First order spin density matrix for state 6.3 saved on record  2140.2 
(density set49)

 ?ERROR IN WRITE_DUMP: TOO MANY ENTRIES IN RECORD    2140.2  WHEN WRITING 
DENSITY/CHARGE           SET=50

 ERROR EXIT
 CURRENT STACK:      MAIN

I think maybe the write_dump is too samll, but I don't know how to change it?

Could anyone give me some advice?

Best regards
mingwei


Mingwei Wang
College of Chemistry and Molecular Engineering
Peking University

mingwei at hpsv.pku.edu.cn