[molpro-user] guess_orbital question

millard alexander 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
website:   www2.chem.umd.edu/groups/alexander

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