March 2015 Archives by thread

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Starting: Mon Mar 2 12:37:10 GMT 2015
Ending: Tue Mar 31 12:14:00 BST 2015
Messages: 36

• [molpro-user] Plotting of the radial distribution of the wavefunction   Robert Polly
  • [molpro-user] Plotting of the radial distribution of the wavefunction   Shachar Klaiman
• [molpro-user] Can I get electrostatics over a whole grid?   David Cerutti
  • [molpro-user] Can I get electrostatics over a whole grid?   Werner Győrffy
• [molpro-user] Regardin open shell singlet calculation   Rameswar Bhattacharjee
  • [molpro-user] Regardin open shell singlet calculation   Kirk Peterson
    • [molpro-user] Regardin open shell singlet calculation   Rameswar Bhattacharjee
      • [molpro-user] Regardin open shell singlet calculation   george
      • [molpro-user] Regardin open shell singlet calculation   Rameswar Bhattacharjee
• [molpro-user] How to Avoid 'ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS' without using start, atden   Sachin D Yeole
  • [molpro-user] How to Avoid 'ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS' without using start, atden   Kirk Peterson
    • [molpro-user] How to Avoid 'ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS' without using start, atden   Sachin D Yeole
• [molpro-user] Au dimer   jaroslav granatier
  • [molpro-user] Au dimer   Andy May
• [molpro-user] ECP basis sets for K - "in reltripldom: MXDOMT exceeded" + "RHF convergence" errors   Hanusha Bhakhoa
• [molpro-user] CCSD(T) calculation on Cs+ ion   bhaskar sharma
  • [molpro-user] CCSD(T) calculation on Cs+ ion   Grant Hill
• [molpro-user] MRCI csf or det   David Lauvergnat
• [molpro-user] Mulliken population analysis with MRCISD.   Dawid das
• [molpro-user] Dipole moment and Polarizability tensor at CCSD(T)   Sachin D Yeole
• [molpro-user] Warning: trying to exceed free GA space   Dawid das
• [molpro-user] Error in Caspt2 optimization or frequency calculation   Thomas Vent-Schmidt
• [molpro-user] Negative denominators were detected   behnam nikoobakht
• [molpro-user] Molpro-user Digest, Vol 80, Issue 11   G Mahesh
• [molpro-user] Polzarizability components Using Finite Field Method ...   Sachin D Yeole
  • [molpro-user] Polzarizability components Using Finite Field Method ...   Tatiana Korona
• [molpro-user] molpro slow on shared filesystem   Shen, Aaron
• [molpro-user] How to calculate polarizability components for individual atoms in the molecule   Sachin D Yeole
  • [molpro-user] How to calculate polarizability components for individual atoms in the molecule   Tatiana Korona
    • [molpro-user] How to calculate polarizability components for individual atoms in the molecule   Andreas Hesselmann
• [molpro-user] Error: "Basis cc-pvtz-f12 F for H not found"   Anders Steen Christensen
  • [molpro-user] Error: "Basis cc-pvtz-f12 F for H not found"   Andy May
    • [molpro-user] Error: "Basis cc-pvtz-f12 F for H not found"   Anders Steen Christensen
      • [molpro-user] Error: "Basis cc-pvtz-f12 F for H not found"   Andy May
• [molpro-user] disk expensive jobs on a shared filesystem   Chen, Xi
• [molpro-user] CASSCF, orbital reordering   Dumitru SERGENTU

Last message date: Tue Mar 31 12:14:00 BST 2015
Archived on: Wed Apr 1 06:44:58 BST 2015

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