Codebase list votca-xtp / upstream/1.5 share / packages / gaussian_idft_pair.xml
upstream/1.5

Tree @upstream/1.5 (Download .tar.gz)

gaussian_idft_pair.xml @upstream/1.5 — raw · history · blame 

 1
 2
 3
 4
 5
 6
 7
 8
 9
10
11
12
13
14
15
<package>
  <name>gaussian</name>
  <executable>g09</executable>
  <checkpoint></checkpoint>
  <scratch></scratch>

  <charge>0</charge>
  <spin>1</spin>  
  <!--options># pop=minimal int=zindos nosymm  IOp(3/33=1,3/36=-1) punch=mo guess=cards scf=(maxcycle=1,conver=1) IOp(5/13=1)</options-->
  <options># pop=minimal b3lyp/6-311g scf=tight nosymm  IOp(3/33=1,3/36=-1) punch=mo guess=cards scf=(maxcycle=1,conver=1) IOp(5/13=1)</options>
  <memory>1Gb</memory>
  <threads>1</threads>
  
  <cleanup></cleanup>
</package>