[molpro-user] A question on the use of GRADX, GRADY and GRADZ arrays in molpro

Evgeniy Gromov Evgeniy.Gromov at pci.uni-heidelberg.de
Wed Nov 4 15:38:43 GMT 2009

Dear All,

I have a question concerning the use of GRADX, GRADY and GRADZ.
As I understood these are arrays for Cartesian gradients, with
elements GRADX(n) and so on. My question is can one deal with
them as with arrays and say save (copy) them to other arrays (for
example GRADX1=GRADX) or do other operations or print the arrays?
Also I am curious whether it is possible to save gradients calculated
for z-matrix parameters. Many Thanks!

Best regards,

Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de

More information about the Molpro-user mailing list