Software:
Orca (version 4.2.1) - for TDDFT, DLPNO-MP2 and Excited State Dynamics (ESD) calculations;
Gaussian 09 (version C.01) - for TDDFT calculation;
MOLPRO (version 2012.1) - for Laplace Transformed Local CC2 (LT-DF-LCC2) 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
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) ;
Experimental facility:
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Femtosecond Laser Spectroscopy
Yb:KGW fs laser (Pharos, Light Conversion) coupled to two set-ups designed for time-resolved absorption and fluorescence spectroscopic measurements of photo-induced processes. The laser emits pulses of 170 fs duration at 1030 nm, with a repetition frequency of 80 kHz, and 75 µJ energy per pulse. The main part of the laser pulse is used for pumping a collinear optical parametric amplifier yielding tunable output between 620-2600 nm. Additional frequency mixing units can generate second and fourth harmonics of signal and idler beams, extending the total emission range down to 250 nm. The emission is used for material processing and in time-dependent spectroscopy experiments: transient absorption, TCSPC fluorescence, and time dependent up-conversion fluorescence;