Software:
MOLPRO (version 2012.1) - for Laplace Transformed Local CC2 (LT-DF-LCC2) calculation;
Gaussian 09 (version C.01) - for TDDFT calculation;
ChemShell - for localization of intersystem crossing points;
MolSOC - for spin-orbit coupling calculation;
Hardware:
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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 Infiniband with 56 GB/s bandwidth
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Dell Server PowerEdge R640 - purchased using the project inventory budget
Storage of 2 x HDD 1.2TB 10K RPM SAS;
Processors: 2 x Intel Xeon Gold 6130 (2.1G, 16C/32T , 22M Cache, Turbo, HT, DDR4-2666, 125W) of 64 cores;
RAM Memory: 128 GB (4 x 32GB RDIMM, 2666MT/s, Dual Rank) ;