Minnesota Supercomputing Institute
6.6, 6.6-smp, 7.0, 7.0.1_huge_mpi, 7.0.1_huge_serial, 7.0.1_huge_smp, 7.0.1_mpi, 7.0.1_serial, 7.0.1_smp, 7.1_huge_mpi, 7.1_huge_serial, 7.1_huge_smp, 7.1_mpi, 7.1_serial, 7.1_smp, 7.2_mpi, 7.2_serial, 7.2_smp, 7.3_smp, 7.3_mpi, 7.3_serial
Tuesday, October 23, 2018
TURBOMOLE is a program package for ab initio electronic structure calculations. It can carry out HF, DFT, and MP2 calculations for ground-state properties. It can also perform CIS, CIS(D) and CC2 calculations for excited-state properties.
Below is an example of a Turbomole input file named turbo.in (file must be named turbo.in for this to work), and a PBS script to submit it to the queue.
DFT geometry optimization for water
GEOMY :: b-p/SVP
0.00000000000000 0.00000000000000 -0.69098999073900 o
-1.46580510295113 0.00000000000000 0.34549499536950 h
1.46580510295113 0.00000000000000 0.34549499536950 h