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Software:

1. MOLPRO (version 2012.1) - for MCSCF, MRCI, CASPT2 and non-adiabatic coupling matrix elements calculation;

2. Gaussian 09 (version C.01) - for TDDFT calculation;

3. CPMD (version 3.15) - for non-adiabatic dynamics calculation;

Hardware:

IBM Cluster

• File Server for Storage through General Parallel File System (GPFS);

• Storage of 20 TB made by SAS 2.0 disks with 10000 rpm, from which the real storage is 15 TB;

• Two servers for called "Head Node": CISCx86 cu 6 Core, 12 MB L3 Cache, 2.93 GHz;

• 26 servers called "Compute Node": Dual Intel Xeon Sandy Bridge E5-2665 8-Core 2,4 GHz, 20 MB L3 cache, DDR3 64 GB 1600 MHz ECC (416 cores);

• 2 servers called "Compute Node": Dual Intel Xeon Sandy Bridge E5-2665 8-Core 2,4 GHz, 20 MB L3 cache, DDR3 64 GB 1600 MHz ECC + NVIDIA Tesla M2090 GPU (24 cores);

• Network Connection: FDR Infinteband with 56 GB/s bandwidth