GAMESS-US 使用PCM优化BH3NH3分子，基组为def2QZVP报错：
THIS RUN'S BASIS SET HAS MAXIMUM ANGULAR MOMENTUM= 4
WHERE 0=S, 1=P, 2=D, 3=F, 4=G, 5=H, 6=I
GAS PHASE ENERGY RUNS ARE LIMITED TO SPDFGHI.
ANALYTIC GRADIENT RUNS ARE LIMITED TO SPDFG, BUT SEE NUMGRD IN $CONTRL.
ANALYTIC HESSIAN RUNS ARE LIMITED TO SPD, BUT SEE METHOD IN $HESS.
THE SOLVENT MODELS EFP AND PCM ARE LIMITED TO SPDF,
AND SOLVENT MODEL SVP IS LIMITED TO SPDFG.
RUNTYP=NMR IS LIMITED TO SPDFG.
FRAGMENT MOLECULAR ORBITAL THEORY IS LIMITED TO SPDFG.
RELWFN's SCALAR RELATIVITY IS LIMITED TO SPDFG.
RUNTYP=TRANSITN (SPIN-ORBIT OR RAD.TRANS.) IS LIMITED TO SPDFG.
作者Author: sobereva 时间: 2022-10-12 12:59
THE SOLVENT MODELS EFP AND PCM ARE LIMITED TO SPDF
说明用PCM时最高角动量只能到f，但你用的基组对这个体系最高角动量已经到g了，所以没法算。改用def2-TZVPP做优化足矣，或者去掉PCM也可以，对这种体系结构影响甚微。如果非要PCM又要def2-QZVP，需要换Gaussian等其它程序作者Author: xrpeng 时间: 2022-10-12 15:08