Some of the most widely used basis sets are those developed by Dunning and coworkers, since they...
Thus, F12 calculations require three different basis sets: the orbital (AO) basis, the DF basis...
BASIS "ao basis" PRINT #BASIS SET: (5s,2p) -> [3s,2p] H S 13.0100000 0.0196850 1.9620000 0.1379770 0.4446000 0.4781480 H S 0.1220000 1.0000000 H S 0.0297400 1.0000000 H P 0.7270000 1.0000000 H P 0.1410000 1.0000000 #BASIS SET: (10s,5p,2d) -> [4s,3p,2d] C S 6665.0000000 ...
Wiberg, K.B. Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pvdz. J. Comput. Chem. 2004, 25, 1342-1346. [CrossRef] [PubMed]Wiberg KB. Basis set effects on calculated geometries: 6-311++G∗∗ vs. aug-c- c-pVDZ. J Comput Chem 2004;25:1342-6....
需要写 %output print[p_basis] 2 end。但是不需要把整个任务跑完，跑几秒钟就打印出来了，然后把...
An accurate and efficient procedure was developed for performing 13C NMR chemical shift calculations employing density functional theory with the gauge invariant atomic orbitals (DFT-GIAO). Benchmarking analysis was carried out, incorporating several density functionals and basis sets commonly used for ...
BASIS "ao basis" PRINT #BASIS SET: (5s,2p) -> [3s,2p]H S 13.0100000 0.0196850 1...
BASIS "ao basis" PRINT #BASIS SET: (5s,2p) -> [3s,2p]H S 13.0100000 0.0196850 1...