miércoles, 2 de junio de 2010

MOLCAS command line " molcas help basis XX"

** type  molcas help basis A  to list basis set for the element A
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$> molcas help basis Pd
Recommended basis sets for  Pd
Pd.ANO-RCC-MB                            Pd.ANO-RCC...5s4p2d.                   
Pd.ANO-RCC-VDZ                           Pd.ANO-RCC...6s5p3d.                   
Pd.ANO-RCC-VDZP                          Pd.ANO-RCC...6s5p3d1f.                 
Pd.ANO-RCC-VTZP                          Pd.ANO-RCC...7s6p4d2f1g.               
Pd.ANO-RCC-VQZP                          Pd.ANO-RCC...8s7p5d3f2g1h.               

 Other basis sets for  Pd
Pd.ECP.HW.5s6p4d.3s3p2d.18e-LANL2DZ.
Pd.ANO-DK3.Tsuchiya.23s19p12d.4s3p2d.
Pd.ano-rcc.Roos.21s18p13d6f4g2h.10s9p9d6f4g2h.
Pd.ECP.Dolg.8s7p6d.6s5p3d.18e-MWB.                                                    
Pd.ECP.Barandiaran.11s8p7d.1s2p2d.16e-CG-AIMP.                                
Pd.ECP.Barandiaran.11s8p7d3f.1s2p2d1f.16e-CG-AIMP.                            
Pd.ECP.Barandiaran.11s8p7d.1s2p2d.16e-NR-AIMP.                                
Pd.ECP.Rakowitz.11s8p7d3f.5s4p4d1f.18e-NP-AIMP.                               
Pd.ECP.Stoll.8s7p6d.6s5p3d.18e-MWB.
Pd.Raf-r.Wahlgren.17s13p9d2f.7s6p4d2f.                                   
Pd.ECP.Hay-Wadt.5s6p4d.3s3p2d.18e-LANL2DZ.
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