File: zmat_1.1.2.1

package info (click to toggle)
aces3 3.0.6-7
  • links: PTS, VCS
  • area: main
  • in suites: wheezy
  • size: 82,460 kB
  • sloc: fortran: 225,647; ansic: 20,413; cpp: 4,349; makefile: 953; sh: 137
file content (17 lines) | stat: -rw-r--r-- 287 bytes parent folder | download 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
 
Ar4 test of rhf mp2 energy in an aug-cc-pvtz basis, fullmo  
AR   0.0  0.0  0.0
AR   0.0  0.0  4.0
AR   0.0  4.0  0.0
AR   0.0  4.0  4.0

*ACES2(CALC=MBPT(2),BASIS=AUG-CC-PVTZ
spherical=on
REF=RHF,UNITS=BOHR
COORDINATES=CARTESIAN
SCF_CONV=6
SYMMETRY=NONE)

*SIP
MAXMEM=900 
TIMERS=YES