[molpro-user] guess_orbital question
mh_alexander at comcast.net
Thu Jun 10 19:27:58 BST 2010
we've run into a slight problem. we've just installed molpro2009.1 (FCVERSION : 11.1.088) , patch level 33 on a mac-pro under osx 10.6.3
all tests work fine except for the following jobs
Cs_DKH10 Cs_DKH3 Cs_DKH8
Cs_DKH2 Cs_DKH4 Cs_nr
Cs_DKH2_standard Cs_DKH7 coreocc
the errors in these jobs are all the same:
Guess basis ORBITAL not found. No density guess!
this originates from the command: HF,guess_basis=ORBITAL or RHF,guess_basis=ORBITAL
if we eliminate the "guess_basis=ORBITAL" part of the command, then the jobs run without error and give the same answers are the result of a previous test, which we did with an older version of molpro2009.1 (patch level 0) compiled with an older version of ifort ( FCVERSION : 11.0.064)
suggestions or comments?
millard alexander, distinguished university professor
department of chemistry and biochemistry
institute for physical science and technology
university of maryland, college park, maryland, 20742-2021, usa
tel: +1.301.405.1823 fax: +1.301.314.9121
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user