[molpro-user] IRC curve - rs2: optimal startegy to build

eurisco1 at pochta.ru eurisco1 at pochta.ru
Thu Dec 17 11:34:13 GMT 2009

Dear Molpro Developers and Users,

Please, would you allow to address for necessary advice? I performed IRC calculation at the CASSCF/cc-pvdz level of theory just according the Manual:
  C            1.2161039424  -0.2039410323   0.5982856002
  C            2.0014322291  -0.2678446520  -0.5478486196
  H            2.7259403611   0.4959259713  -0.7623311408
  H            1.7916050225  -0.9833194730  -1.3218753720
  H            0.6492539822  -1.0679929648   0.8949804060
  H            1.5335932676   0.4278736078   1.4072982739
  O           -0.2716324651   0.9144777229   0.1781837837
  O           -1.8618804350  -0.5856308591   0.3288621744
  O           -1.2522679048   0.1780536793  -0.4556371056

But I want to build curve IRC - rs2 (or aqcc) where rs2 is a single point energy (rs2 or similar aqcc) calculation for geometry optimized by IRC/CASSCF procedure. My question is : how to do it in one script and build a table Energy (CASSCF) and Energy (rs2)? It is too annoyning to do several dozens of files with single point calculation. 
Other strategies are wellcome.

Intimanentely thankfull to you. Please, be sure that your name will in  Acknoledgments in my future article. :-)


PhD student Oleg B. Gadzhiev

603950, University of Nizhny Novgorod, 23 Gagarin ave.,Chemistry Department, Russia

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20091217/bd53d3c9/attachment.html>

More information about the Molpro-user mailing list