[molpro-user] guess_orbital question
MayAJ1 at cardiff.ac.uk
Thu Jun 10 19:57:58 BST 2010
I have tested Molpro 2009.1 PL 33 within the past week on a system which
matches all of the details you mention, and there were no problems.
Could you send the CONFIG file associated with the build so I can see if
there are any subtle differences?
Can I check which version of xcode you are using? ifort 11.1 is not
compatible with xcode 3.2.2, see:
for details (there is a note at http://www.molpro.net/supported/).
On 10/06/10 19:27, millard alexander wrote:
> 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
> 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
> Molpro-user mailing list
> Molpro-user at molpro.net
More information about the Molpro-user