--- #p CCSD(T)/aug-cc-pVTZ iop(9/6=200)Input orientation:---
以CCSD(T)/aug-cc-pVTZ方法計算所得反應物的振動零點能為6.94kcal/mol。 LL:UCCSD/aug-cc-pVDZ IL:UCCSD(T)/aug-ccpVDZ HL:UCCSD(T)/aug-cc-pVTZ HHeFH+He+F 能量的比較 能量的比較 以CCSD(T)/aug-cc-pVQZ方法計算所得的線性及彎曲解離的能量障礙若加上零點能的校正,線性解離比彎曲解離...
我使用高斯09E.01win64，使用CCSD(T)/aug-cc-pVTZ进行计算，体系的原子有18个(C H O) 输入文件...
用aug-cc-pvtz一个就够了，试def2-tzvpp、cc-pvtz 毫无意义，算阴离子显然得带弥散函数。单从T1...
As the aug‐cc‐pVTZ‐J basis set is significantly smaller, CCSD(T)/aug‐cc‐pVTZ‐J calculations allow in combination with affordable DFT/pcS‐n complete basis set calculations the prediction of nuclear shieldings at the CCSD(T) level of nearly similar accuracy as those, obtained by ...
对MP2,CCSD和CCSD(T)做同样的计算,以同样的方式绘图并用外推方程进行拟合,可以发现随基组线性增大,相关能并没有很快地收敛。4ζ基组cc-pVQZ通常是一般计算的最大基组(有时候是aug-cc-pVQZ,但极少见5ζ级别的使用实例)。然而在本例中,相较于CBS,基组不完备带来的相关能误差分别为3.98%,2.23%和2.31%,显然...
下面示例输入文件用于产生氟化氢的CCSD(T)级别的密度矩阵,并在当前目录下输出HF_CCSDpT.fch文件。PSI4默认是不冻核的,如果要求冻核的话是没法产生CCSD(T)级别的密度矩阵的。 molecule HF { H 0.0 0.0 -0.831975 F 0.0 0.0 0.092442 } set basis cc-pVTZ ...
The CCSD(T)/aug-cc-pVTZ calculations of Zhang et al. [27] give an equilibrium geometry for the Al4 tetramer of 2.579 Å. This value is smaller than those obtained with the PBE0, M06 and M06-2X methods but larger than the M05 and M05-2X results. For the Al4- cluster, only the...
The weak dihydrogen-bonded interactions are found between HB BH ( 1螖 g) and HM (M = Li, Na, K, BeH, MgH or CaH) using MP2 and CCSD(T) methods with 6-311++G(3df,2p) and aug-cc-pVTZ basis sets. The binding energies follow the order of HB BHHK > HB BHHNa > HB BHHLi ...
CCSD(T), QCISD(T), CASPT2/CASSCF(FULL) 都无法重复HO3的实验结果。唯有用MRCI+Q/AUG+CCPVTZ，...