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MOLPRO A quantum chemistry package MOLPRO A quantum chemistry package

MOLPRO A quantum chemistry package - PowerPoint Presentation

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Uploaded On 2018-03-08

MOLPRO A quantum chemistry package - PPT Presentation

Adem Tekin Yrd Doc Dr 15062012 Istanbul Turbomole 1 5 06 201 2 Outline Introduction Input structure and introductory examples Brief introduction to SCSMP2 and DFTSAPT ID: 643110

mp2 basis turbomole energy basis mp2 energy turbomole ccsd save sapt geometry jkfit set molpro input default water scf

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