Codebase list votca-xtp / debian/1.5-1 share / packages / orca_edft.xml
debian/1.5-1

Tree @debian/1.5-1 (Download .tar.gz)

orca_edft.xml @debian/1.5-1 — raw · history · blame 

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
16
17
18
19
20
<package>
  <name>orca</name>
  <executable>/opt/orca-4.0.1/orca</executable>
  <checkpoint></checkpoint>
  <scratch>temp</scratch>
  <charge>0</charge>
  <spin>1</spin>
  <threads>1</threads>
  <memory></memory>
  <basisset>OPTIONFILES/def2-TZVP.xml</basisset>
  <auxbasisset></auxbasisset>
  <writebasisset>true</writebasisset>
  <writepseudopotentials>false</writepseudopotentials>
  <outputVxc>0</outputVxc>
  <options>
! DFT PBE 

  </options>
  <cleanup></cleanup>
  </package>